1# LaTeX2HTML 2002 (1.62) 2# Associate images original text with physical files. 3 4 5$key = q/E_{CI+PT}(T=0.001)=-76.277912;MSF=1.6;AAT/; 6$cached_env_img{$key} = q|<IMG 7 WIDTH="245" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 8 SRC="|."$dir".q|img151.gif" 9 ALT="$E_{CI+PT}(T=0.001) = -76.277912$">|; 10 11$key = q/displaystylevec{R}_I^{t+Deltat};MSF=1.6;AAT/; 12$cached_env_img{$key} = q|<IMG 13 WIDTH="47" HEIGHT="38" ALIGN="MIDDLE" BORDER="0" 14 SRC="|."$dir".q|img296.gif" 15 ALT="$\displaystyle \vec{R}_I^{t+\Delta t}$">|; 16 17$key = q/{displaymath}underline{R}_{link}=(1-g)underline{R}_{1}+g*underline{R}_{2}{displaymath};MSF=1.6;AAT/; 18$cached_env_img{$key} = q|<IMG 19 WIDTH="186" HEIGHT="62" BORDER="0" 20 SRC="|."$dir".q|img169.gif" 21 ALT="\begin{displaymath} 22\underline{R}_{link} = (1-g)\underline{R}_{1} + g*\underline{R}_{2} 23\end{displaymath}">|; 24 25$key = q/S_5;MSF=1.6;AAT/; 26$cached_env_img{$key} = q|<IMG 27 WIDTH="21" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 28 SRC="|."$dir".q|img350.gif" 29 ALT="$S_5$">|; 30 31$key = q/displaystylesum_{i,sigma}^{occ}intdvec{r}muleft|dot{psi}_{i,sigma}(vec{r})right|^2;MSF=1.6;AAT/; 32$cached_env_img{$key} = q|<IMG 33 WIDTH="147" HEIGHT="60" ALIGN="MIDDLE" BORDER="0" 34 SRC="|."$dir".q|img281.gif" 35 ALT="$\displaystyle \sum_{i,\sigma}^{occ} 36\int d\vec{r} \mu \left\vert 37\dot{\psi}_{i,\sigma}(\vec{r}) \right\vert^2$">|; 38 39$key = q/displaystyleintdvec{r^{prime}}frac{n(vec{r^{prime}})}{|vec{r}-vec{r^{prime}}|}psi_{i,sigma}(vec{r});MSF=1.6;AAT/; 40$cached_env_img{$key} = q|<IMG 41 WIDTH="142" HEIGHT="60" ALIGN="MIDDLE" BORDER="0" 42 SRC="|."$dir".q|img303.gif" 43 ALT="$\displaystyle \int d\vec{r^{\prime}} 44\frac{n(\vec{r^{\prime}})}{\vert\vec{r}-\vec{r^{\prime}}\vert} 45\psi_{i,\sigma}(\vec{r})$">|; 46 47$key = q/{displaymath}g_i={Deltatovertguide}f_i+left(1-{Deltatovertguide}right)g_{i-1}{displaymath};MSF=1.6;AAT/; 48$cached_env_img{$key} = q|<IMG 49 WIDTH="244" HEIGHT="85" BORDER="0" 50 SRC="|."$dir".q|img217.gif" 51 ALT="\begin{displaymath} 52g_i = {\Delta t\over tguide} f_i + \left(1- {\Delta t\over tguide}\right) 53g_{i-1} 54\end{displaymath}">|; 55 56$key = q/10^{-7};MSF=1.6;AAT/; 57$cached_env_img{$key} = q|<IMG 58 WIDTH="37" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 59 SRC="|."$dir".q|img90.gif" 60 ALT="$10^{-7}$">|; 61 62$key = q/textstyle+;MSF=1.6;AAT/; 63$cached_env_img{$key} = q|<IMG 64 WIDTH="16" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 65 SRC="|."$dir".q|img301.gif" 66 ALT="$\textstyle +$">|; 67 68$key = q/length;MSF=1.6;AAT/; 69$cached_env_img{$key} = q|<IMG 70 WIDTH="49" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 71 SRC="|."$dir".q|img240.gif" 72 ALT="$length$">|; 73 74$key = q/||;MSF=1.6;AAT/; 75$cached_env_img{$key} = q|<IMG 76 WIDTH="13" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 77 SRC="|."$dir".q|img261.gif" 78 ALT="$\vert\vert$">|; 79 80$key = q/T_1;MSF=1.6;AAT/; 81$cached_env_img{$key} = q|<IMG 82 WIDTH="21" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 83 SRC="|."$dir".q|img129.gif" 84 ALT="$T_1$">|; 85 86$key = q/value2;MSF=1.6;AAT/; 87$cached_env_img{$key} = q|<IMG 88 WIDTH="50" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 89 SRC="|."$dir".q|img237.gif" 90 ALT="$value2$">|; 91 92$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineCard&Format&DescriptionfcardsindeckIItospecifythesystem}hlinehlinetabular*{{{center{{table};MSF=1.6;AAT/; 93$cached_env_img{$key} = q|<IMG 94 WIDTH="680" HEIGHT="397" BORDER="0" 95 SRC="|."$dir".q|img253.gif" 96 ALT="\begin{table}\begin{center} 97\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 98\hline\hlin... 99...II to specify the system} \\\\ 100\hline\hline 101\end{tabular*}\end{center}\end{table}">|; 102 103$key = q/ijkr_0;MSF=1.6;AAT/; 104$cached_env_img{$key} = q|<IMG 105 WIDTH="40" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 106 SRC="|."$dir".q|img161.gif" 107 ALT="$i j k r_0$">|; 108 109$key = q/tau_{ionic};MSF=1.6;AAT/; 110$cached_env_img{$key} = q|<IMG 111 WIDTH="41" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 112 SRC="|."$dir".q|img269.gif" 113 ALT="$\tau_{ionic}$">|; 114 115$key = q/E_{CI+PT}=-76.277912;MSF=1.6;AAT/; 116$cached_env_img{$key} = q|<IMG 117 WIDTH="164" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 118 SRC="|."$dir".q|img149.gif" 119 ALT="$E_{CI+PT} = -76.277912$">|; 120 121$key = q/+1;MSF=1.6;AAT/; 122$cached_env_img{$key} = q|<IMG 123 WIDTH="24" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 124 SRC="|."$dir".q|img1.gif" 125 ALT="$+1$">|; 126 127$key = q/2slash(2l+1);MSF=1.6;AAT/; 128$cached_env_img{$key} = q|<IMG 129 WIDTH="73" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 130 SRC="|."$dir".q|img72.gif" 131 ALT="$2/(2l+1)$">|; 132 133$key = q/2p;MSF=1.6;AAT/; 134$cached_env_img{$key} = q|<IMG 135 WIDTH="20" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 136 SRC="|."$dir".q|img272.gif" 137 ALT="$2p$">|; 138 139$key = q/2s;MSF=1.6;AAT/; 140$cached_env_img{$key} = q|<IMG 141 WIDTH="20" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 142 SRC="|."$dir".q|img271.gif" 143 ALT="$2s$">|; 144 145$key = q/N^3;MSF=1.6;AAT/; 146$cached_env_img{$key} = q|<IMG 147 WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0" 148 SRC="|."$dir".q|img27.gif" 149 ALT="$N^3$">|; 150 151$key = q/atom1;MSF=1.6;AAT/; 152$cached_env_img{$key} = q|<IMG 153 WIDTH="48" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 154 SRC="|."$dir".q|img202.gif" 155 ALT="$atom1$">|; 156 157$key = q/displaystyleE_{R0}=frac{1}{2}fk_BT;MSF=1.6;AAT/; 158$cached_env_img{$key} = q|<IMG 159 WIDTH="106" HEIGHT="49" ALIGN="MIDDLE" BORDER="0" 160 SRC="|."$dir".q|img314.gif" 161 ALT="$\displaystyle E_{R0} = \frac{1}{2} f k_B T$">|; 162 163$key = q/displaystyle-frac{1}{2}nabla^2psi_{i,sigma}(vec{r});MSF=1.6;AAT/; 164$cached_env_img{$key} = q|<IMG 165 WIDTH="96" HEIGHT="49" ALIGN="MIDDLE" BORDER="0" 166 SRC="|."$dir".q|img300.gif" 167 ALT="$\displaystyle -\frac{1}{2} \nabla^2 168\psi_{i,\sigma}(\vec{r})$">|; 169 170$key = q/{displaymath}E=E_{total}+frac{1}{2}k(r_{ij}-r_0)^2{displaymath};MSF=1.6;AAT/; 171$cached_env_img{$key} = q|<IMG 172 WIDTH="184" HEIGHT="78" BORDER="0" 173 SRC="|."$dir".q|img165.gif" 174 ALT="\begin{displaymath} 175E=E_{total}+\frac{1}{2}k(r_{ij}-r_0)^2 176\end{displaymath}">|; 177 178$key = q/itag;MSF=1.6;AAT/; 179$cached_env_img{$key} = q|<IMG 180 WIDTH="32" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 181 SRC="|."$dir".q|img241.gif" 182 ALT="$itag$">|; 183 184$key = q/CH_3CF_3;MSF=1.6;AAT/; 185$cached_env_img{$key} = q|<IMG 186 WIDTH="67" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 187 SRC="|."$dir".q|img53.gif" 188 ALT="$CH_3CF_3$">|; 189 190$key = q/C_1;MSF=1.6;AAT/; 191$cached_env_img{$key} = q|<IMG 192 WIDTH="23" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 193 SRC="|."$dir".q|img40.gif" 194 ALT="$C_1$">|; 195 196$key = q/C_2'';MSF=1.6;AAT/; 197$cached_env_img{$key} = q|<IMG 198 WIDTH="25" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 199 SRC="|."$dir".q|img348.gif" 200 ALT="$C_2''$">|; 201 202$key = q/displaystylepsi_{i,sigma}^{t+Deltat};MSF=1.6;AAT/; 203$cached_env_img{$key} = q|<IMG 204 WIDTH="46" HEIGHT="36" ALIGN="MIDDLE" BORDER="0" 205 SRC="|."$dir".q|img293.gif" 206 ALT="$\displaystyle \psi_{i,\sigma}^{t+ \Delta t}$">|; 207 208$key = q/B^{-};MSF=1.6;AAT/; 209$cached_env_img{$key} = q|<IMG 210 WIDTH="28" HEIGHT="16" ALIGN="BOTTOM" BORDER="0" 211 SRC="|."$dir".q|img191.gif" 212 ALT="$B^{ -}$">|; 213 214$key = q/1x10^{-6};MSF=1.6;AAT/; 215$cached_env_img{$key} = q|<IMG 216 WIDTH="54" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 217 SRC="|."$dir".q|img115.gif" 218 ALT="$1x10^{-6}$">|; 219 220$key = q/alpha=widehat{Cij};MSF=1.6;AAT/; 221$cached_env_img{$key} = q|<IMG 222 WIDTH="61" HEIGHT="39" ALIGN="MIDDLE" BORDER="0" 223 SRC="|."$dir".q|img48.gif" 224 ALT="$\alpha = \widehat{Cij}$">|; 225 226$key = q/CH_2CCH_2;MSF=1.6;AAT/; 227$cached_env_img{$key} = q|<IMG 228 WIDTH="82" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 229 SRC="|."$dir".q|img23.gif" 230 ALT="$CH_2CCH_2$">|; 231 232$key = q/displaystyleELECTRON_THERMOSTAT(x_e);MSF=1.6;AAT/; 233$cached_env_img{$key} = q|<IMG 234 WIDTH="264" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 235 SRC="|."$dir".q|img312.gif" 236 ALT="$\displaystyle ELECTRON\_THERMOSTAT(x_e)$">|; 237 238$key = q/jgroup;MSF=1.6;AAT/; 239$cached_env_img{$key} = q|<IMG 240 WIDTH="52" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 241 SRC="|."$dir".q|img233.gif" 242 ALT="$jgroup$">|; 243 244$key = q/10^{-9};MSF=1.6;AAT/; 245$cached_env_img{$key} = q|<IMG 246 WIDTH="37" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 247 SRC="|."$dir".q|img135.gif" 248 ALT="$10^{-9}$">|; 249 250$key = q/D_{inftyh};MSF=1.6;AAT/; 251$cached_env_img{$key} = q|<IMG 252 WIDTH="38" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 253 SRC="|."$dir".q|img341.gif" 254 ALT="$D_{\infty h}$">|; 255 256$key = q/1x10^{-5};MSF=1.6;AAT/; 257$cached_env_img{$key} = q|<IMG 258 WIDTH="54" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 259 SRC="|."$dir".q|img114.gif" 260 ALT="$1x10^{-5}$">|; 261 262$key = q/C_2;MSF=1.6;AAT/; 263$cached_env_img{$key} = q|<IMG 264 WIDTH="23" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 265 SRC="|."$dir".q|img339.gif" 266 ALT="$C_2$">|; 267 268$key = q/C_2';MSF=1.6;AAT/; 269$cached_env_img{$key} = q|<IMG 270 WIDTH="23" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 271 SRC="|."$dir".q|img347.gif" 272 ALT="$C_2'$">|; 273 274$key = q/tau_e;MSF=1.6;AAT/; 275$cached_env_img{$key} = q|<IMG 276 WIDTH="18" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 277 SRC="|."$dir".q|img329.gif" 278 ALT="$\tau_e$">|; 279 280$key = q/C_{3h};MSF=1.6;AAT/; 281$cached_env_img{$key} = q|<IMG 282 WIDTH="30" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 283 SRC="|."$dir".q|img16.gif" 284 ALT="$C_{3h}$">|; 285 286$key = q/x_e;MSF=1.6;AAT/; 287$cached_env_img{$key} = q|<IMG 288 WIDTH="20" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 289 SRC="|."$dir".q|img308.gif" 290 ALT="$x_e$">|; 291 292$key = q/+2;MSF=1.6;AAT/; 293$cached_env_img{$key} = q|<IMG 294 WIDTH="24" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 295 SRC="|."$dir".q|img95.gif" 296 ALT="$+2$">|; 297 298$key = q/sigma_d;MSF=1.6;AAT/; 299$cached_env_img{$key} = q|<IMG 300 WIDTH="21" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 301 SRC="|."$dir".q|img345.gif" 302 ALT="$\sigma_d$">|; 303 304$key = q/displaystyle-frac{partialE}{partialvec{R}_I};MSF=1.6;AAT/; 305$cached_env_img{$key} = q|<IMG 306 WIDTH="49" HEIGHT="51" ALIGN="MIDDLE" BORDER="0" 307 SRC="|."$dir".q|img290.gif" 308 ALT="$\displaystyle -\frac{\partial E}{\partial \vec{R}_I}$">|; 309 310$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineDeck&Format&DescriptionforceconstantinkJnm{^2{mol{^{-1}{,set3hlinetabular*{{{center{{table};MSF=1.6;AAT/; 311$cached_env_img{$key} = q|<IMG 312 WIDTH="680" HEIGHT="330" BORDER="0" 313 SRC="|."$dir".q|img249.gif" 314 ALT="\begin{table}\begin{center} 315\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 316\hline\hlin... 317...in kJ nm$^2$ mol$^{-1}$, set 3 \\\\ 318\hline 319\end{tabular*}\end{center}\end{table}">|; 320 321$key = q/Q_R;MSF=1.6;AAT/; 322$cached_env_img{$key} = q|<IMG 323 WIDTH="27" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 324 SRC="|."$dir".q|img320.gif" 325 ALT="$Q_R$">|; 326 327$key = q/E_{CI}=-76.110894;MSF=1.6;AAT/; 328$cached_env_img{$key} = q|<IMG 329 WIDTH="135" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 330 SRC="|."$dir".q|img148.gif" 331 ALT="$E_{CI} = -76.110894$">|; 332 333$key = q/sigma_v;MSF=1.6;AAT/; 334$cached_env_img{$key} = q|<IMG 335 WIDTH="21" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 336 SRC="|."$dir".q|img340.gif" 337 ALT="$\sigma_v$">|; 338 339$key = q/R-CH_3=R-CH_2+H;MSF=1.6;AAT/; 340$cached_env_img{$key} = q|<IMG 341 WIDTH="188" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 342 SRC="|."$dir".q|img175.gif" 343 ALT="$R-CH_3 = R-CH_2 + H$">|; 344 345$key = q/E_{CI}(T=0.00001)=-76.259818;MSF=1.6;AAT/; 346$cached_env_img{$key} = q|<IMG 347 WIDTH="232" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 348 SRC="|."$dir".q|img158.gif" 349 ALT="$E_{CI}(T=0.00001) = -76.259818$">|; 350 351$key = q/R-CH_2;MSF=1.6;AAT/; 352$cached_env_img{$key} = q|<IMG 353 WIDTH="69" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 354 SRC="|."$dir".q|img179.gif" 355 ALT="$R-CH_2$">|; 356 357$key = q/10^{-12};MSF=1.6;AAT/; 358$cached_env_img{$key} = q|<IMG 359 WIDTH="44" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 360 SRC="|."$dir".q|img91.gif" 361 ALT="$10^{-12}$">|; 362 363$key = q/^5;MSF=1.6;AAT/; 364$cached_env_img{$key} = q|<IMG 365 WIDTH="11" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 366 SRC="|."$dir".q|img218.gif" 367 ALT="$^5$">|; 368 369$key = q/n_{lk};MSF=1.6;AAT/; 370$cached_env_img{$key} = q|<IMG 371 WIDTH="26" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 372 SRC="|."$dir".q|img75.gif" 373 ALT="$n_{lk}$">|; 374 375$key = q/k_B;MSF=1.6;AAT/; 376$cached_env_img{$key} = q|<IMG 377 WIDTH="23" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 378 SRC="|."$dir".q|img315.gif" 379 ALT="$k_B$">|; 380 381$key = q/filename;MSF=1.6;AAT/; 382$cached_env_img{$key} = q|<IMG 383 WIDTH="71" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 384 SRC="|."$dir".q|img238.gif" 385 ALT="$filename$">|; 386 387$key = q/displaystyleT_{ionic}(t)=T_{ionic}^0exp^{-frac{t}{tau_{ionic}}};MSF=1.6;AAT/; 388$cached_env_img{$key} = q|<IMG 389 WIDTH="195" HEIGHT="42" ALIGN="MIDDLE" BORDER="0" 390 SRC="|."$dir".q|img326.gif" 391 ALT="$\displaystyle T_{ionic}(t) = T_{ionic}^0 \exp^{-\frac{t}{\tau_{ionic}}}$">|; 392 393$key = q/displaystylehat{H}psi_{i,sigma};MSF=1.6;AAT/; 394$cached_env_img{$key} = q|<IMG 395 WIDTH="46" HEIGHT="37" ALIGN="MIDDLE" BORDER="0" 396 SRC="|."$dir".q|img306.gif" 397 ALT="$\displaystyle \hat{H} \psi_{i,\sigma}$">|; 398 399$key = q/T_3;MSF=1.6;AAT/; 400$cached_env_img{$key} = q|<IMG 401 WIDTH="21" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 402 SRC="|."$dir".q|img131.gif" 403 ALT="$T_3$">|; 404 405$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineDeck&Format&Descriptionbilityslash{4piepsilon_o{innm{^3{,set3hlinetabular*{{{center{{table};MSF=1.6;AAT/; 406$cached_env_img{$key} = q|<IMG 407 WIDTH="680" HEIGHT="770" BORDER="0" 408 SRC="|."$dir".q|img248.gif" 409 ALT="\begin{table}\begin{center} 410\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 411\hline\hlin... 412...\pi\epsilon_o$ in nm$^3$, set 3\\\\ 413\hline 414\end{tabular*}\end{center}\end{table}">|; 415 416$key = q/displaystyleT_e(t)=T_e^0exp^{-frac{t}{tau_e}};MSF=1.6;AAT/; 417$cached_env_img{$key} = q|<IMG 418 WIDTH="131" HEIGHT="40" ALIGN="MIDDLE" BORDER="0" 419 SRC="|."$dir".q|img325.gif" 420 ALT="$\displaystyle T_e(t) = T_e^0 \exp^{-\frac{t}{\tau_e}}$">|; 421 422$key = q/displaystyleM_Iddot{vec{R}}_I;MSF=1.6;AAT/; 423$cached_env_img{$key} = q|<IMG 424 WIDTH="46" HEIGHT="46" ALIGN="MIDDLE" BORDER="0" 425 SRC="|."$dir".q|img289.gif" 426 ALT="$\displaystyle M_I \ddot{\vec{R}}_I$">|; 427 428$key = q/y;MSF=1.6;AAT/; 429$cached_env_img{$key} = q|<IMG 430 WIDTH="12" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 431 SRC="|."$dir".q|img56.gif" 432 ALT="$y$">|; 433 434$key = q/0.001e;MSF=1.6;AAT/; 435$cached_env_img{$key} = q|<IMG 436 WIDTH="48" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 437 SRC="|."$dir".q|img199.gif" 438 ALT="$0.001 e$">|; 439 440$key = q/{displaymath}f_i=f^{f}_i+fguide*g_{i-1}{displaymath};MSF=1.6;AAT/; 441$cached_env_img{$key} = q|<IMG 442 WIDTH="162" HEIGHT="66" BORDER="0" 443 SRC="|."$dir".q|img214.gif" 444 ALT="\begin{displaymath} 445f_i=f^{f}_i+fguide * g_{i-1} 446\end{displaymath}">|; 447 448$key = q/C_{s};MSF=1.6;AAT/; 449$cached_env_img{$key} = q|<IMG 450 WIDTH="22" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 451 SRC="|."$dir".q|img6.gif" 452 ALT="$C_{s}$">|; 453 454$key = q/H_3C-CHO;MSF=1.6;AAT/; 455$cached_env_img{$key} = q|<IMG 456 WIDTH="96" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 457 SRC="|."$dir".q|img172.gif" 458 ALT="$H_3C-CHO$">|; 459 460$key = q/alpha;MSF=1.6;AAT/; 461$cached_env_img{$key} = q|<IMG 462 WIDTH="14" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 463 SRC="|."$dir".q|img42.gif" 464 ALT="$\alpha$">|; 465 466$key = q/frac{l}{2l+1}DeltaU_{l};MSF=1.6;AAT/; 467$cached_env_img{$key} = q|<IMG 468 WIDTH="63" HEIGHT="35" ALIGN="MIDDLE" BORDER="0" 469 SRC="|."$dir".q|img83.gif" 470 ALT="$\frac{l}{2l+1} \Delta U_{l}$">|; 471 472$key = q/displaystyleintdvec{r^{prime}}W_{ext}(vec{r},vec{r^{prime}})psi_{i,sigma}(vec{r^{prime}});MSF=1.6;AAT/; 473$cached_env_img{$key} = q|<IMG 474 WIDTH="168" HEIGHT="51" ALIGN="MIDDLE" BORDER="0" 475 SRC="|."$dir".q|img302.gif" 476 ALT="$\displaystyle \int d\vec{r^{\prime}} 477W_{ext}(\vec{r},\vec{r^{\prime}}) 478\psi_{i,\sigma}(\vec{r^{\prime}})$">|; 479 480$key = q/({<batchjsize>}times{vir});MSF=1.6;AAT/; 481$cached_env_img{$key} = q|<IMG 482 WIDTH="164" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 483 SRC="|."$dir".q|img140.gif" 484 ALT="$({<batch jsize>}\times {vir})$">|; 485 486$key = q/T_4;MSF=1.6;AAT/; 487$cached_env_img{$key} = q|<IMG 488 WIDTH="21" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 489 SRC="|."$dir".q|img132.gif" 490 ALT="$T_4$">|; 491 492$key = q/displaystyleE_{e0}=4k_BTfrac{mu}{M}sum_i<psi_i|-frac{1}{2}nabla^2|psi_i>;MSF=1.6;AAT/; 493$cached_env_img{$key} = q|<IMG 494 WIDTH="265" HEIGHT="49" ALIGN="MIDDLE" BORDER="0" 495 SRC="|."$dir".q|img316.gif" 496 ALT="$\displaystyle E_{e0} = 4 k_B T \frac{\mu}{M} \sum_i <\psi_i\vert-\frac{1}{2} \nabla^2 \vert\psi_i>$">|; 497 498$key = q/{displaymath}U^{{rm{AREP}_l(r)=frac{1}{2l+1}left[lU^{{rm{REP}_{l-1slash2}(r)+(l+1)U^{{rm{REP}_{l+1slash2}(r)right].{displaymath};MSF=1.6;AAT/; 499$cached_env_img{$key} = q|<IMG 500 WIDTH="357" HEIGHT="80" BORDER="0" 501 SRC="|."$dir".q|img69.gif" 502 ALT="\begin{displaymath} 503U^{\rm AREP}_l(r) = \frac{1}{2l+1} \left[ lU^{\rm REP}_{l-1/2}(r) 504+ (l+1) U^{\rm REP}_{l+1/2}(r) \right]. 505\end{displaymath}">|; 506 507$key = q/C_{3v};MSF=1.6;AAT/; 508$cached_env_img{$key} = q|<IMG 509 WIDTH="29" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 510 SRC="|."$dir".q|img14.gif" 511 ALT="$C_{3v}$">|; 512 513$key = q/D_{5h};MSF=1.6;AAT/; 514$cached_env_img{$key} = q|<IMG 515 WIDTH="32" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 516 SRC="|."$dir".q|img24.gif" 517 ALT="$D_{5h}$">|; 518 519$key = q/Rh(CO)_2^+;MSF=1.6;AAT/; 520$cached_env_img{$key} = q|<IMG 521 WIDTH="74" HEIGHT="35" ALIGN="MIDDLE" BORDER="0" 522 SRC="|."$dir".q|img183.gif" 523 ALT="$Rh(CO)_2^+$">|; 524 525$key = q/displaystylemu_{xc}^{sigma}(vec{r})psi_{i,sigma}(vec{r});MSF=1.6;AAT/; 526$cached_env_img{$key} = q|<IMG 527 WIDTH="95" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 528 SRC="|."$dir".q|img304.gif" 529 ALT="$\displaystyle \mu_{xc}^{\sigma}(\vec{r}) 530\psi_{i,\sigma}(\vec{r})$">|; 531 532$key = q/Gamma;MSF=1.6;AAT/; 533$cached_env_img{$key} = q|<IMG 534 WIDTH="14" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 535 SRC="|."$dir".q|img330.gif" 536 ALT="$\Gamma$">|; 537 538$key = q/value1;MSF=1.6;AAT/; 539$cached_env_img{$key} = q|<IMG 540 WIDTH="50" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 541 SRC="|."$dir".q|img236.gif" 542 ALT="$value1$">|; 543 544$key = q/BO_3H_3;MSF=1.6;AAT/; 545$cached_env_img{$key} = q|<IMG 546 WIDTH="57" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 547 SRC="|."$dir".q|img17.gif" 548 ALT="$BO_3H_3$">|; 549 550$key = q/frac{deltaE}{deltapsi_{i,sigma}^{*}};MSF=1.6;AAT/; 551$cached_env_img{$key} = q|<IMG 552 WIDTH="38" HEIGHT="35" ALIGN="MIDDLE" BORDER="0" 553 SRC="|."$dir".q|img298.gif" 554 ALT="$\frac{\delta E}{\delta \psi_{i,\sigma}^{*}}$">|; 555 556$key = q/N^4;MSF=1.6;AAT/; 557$cached_env_img{$key} = q|<IMG 558 WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0" 559 SRC="|."$dir".q|img28.gif" 560 ALT="$N^4$">|; 561 562$key = q/10^{-10};MSF=1.6;AAT/; 563$cached_env_img{$key} = q|<IMG 564 WIDTH="44" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 565 SRC="|."$dir".q|img100.gif" 566 ALT="$10^{-10}$">|; 567 568$key = q/alpha=beta=gamma=90^o;MSF=1.6;AAT/; 569$cached_env_img{$key} = q|<IMG 570 WIDTH="120" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 571 SRC="|."$dir".q|img331.gif" 572 ALT="$\alpha=\beta=\gamma=90^o$">|; 573 574$key = q/Q_e;MSF=1.6;AAT/; 575$cached_env_img{$key} = q|<IMG 576 WIDTH="24" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 577 SRC="|."$dir".q|img319.gif" 578 ALT="$Q_e$">|; 579 580$key = q/C_{2{{it{v}};MSF=1.6;AAT/; 581$cached_env_img{$key} = q|<IMG 582 WIDTH="30" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 583 SRC="|."$dir".q|img39.gif" 584 ALT="$C_{2{\it v}}$">|; 585 586$key = q/C_5;MSF=1.6;AAT/; 587$cached_env_img{$key} = q|<IMG 588 WIDTH="23" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 589 SRC="|."$dir".q|img344.gif" 590 ALT="$C_5$">|; 591 592$key = q/C_3;MSF=1.6;AAT/; 593$cached_env_img{$key} = q|<IMG 594 WIDTH="23" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 595 SRC="|."$dir".q|img343.gif" 596 ALT="$C_3$">|; 597 598$key = q/z;MSF=1.6;AAT/; 599$cached_env_img{$key} = q|<IMG 600 WIDTH="12" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 601 SRC="|."$dir".q|img57.gif" 602 ALT="$z$">|; 603 604$key = q/C_{2h};MSF=1.6;AAT/; 605$cached_env_img{$key} = q|<IMG 606 WIDTH="30" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 607 SRC="|."$dir".q|img21.gif" 608 ALT="$C_{2h}$">|; 609 610$key = q/{displaymath}W=left{array{{c}Nmbox{,8-bitlabelsand32-bitvalues}frac{3}{2}Nmbox{,values}2Nmbox{,16-bitlabelsand64-bitvalues}array{right.{displaymath};MSF=1.6;AAT/; 611$cached_env_img{$key} = q|<IMG 612 WIDTH="310" HEIGHT="123" BORDER="0" 613 SRC="|."$dir".q|img103.gif" 614 ALT="\begin{displaymath} 615W = \left\{ \\\\ 616\begin{array}{c} 617N \mbox{ , 8-bit labels ... 618...mbox{ , 16-bit labels and 64-bit values} 619\end{array} \right. 620\end{displaymath}">|; 621 622$key = q/T_{sync};MSF=1.6;AAT/; 623$cached_env_img{$key} = q|<IMG 624 WIDTH="41" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 625 SRC="|."$dir".q|img221.gif" 626 ALT="$T_{sync}$">|; 627 628$key = q/E_{CI}(T=0.001)=-76.110894;MSF=1.6;AAT/; 629$cached_env_img{$key} = q|<IMG 630 WIDTH="216" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 631 SRC="|."$dir".q|img150.gif" 632 ALT="$E_{CI}(T=0.001) = -76.110894$">|; 633 634$key = q/{displaymath}DeltaU^{{rm{REP}_{l}=U^{{rm{REP}_{l+1slash2}(r)-U^{{rm{REP}_{l-1slash2}(r).{displaymath};MSF=1.6;AAT/; 635$cached_env_img{$key} = q|<IMG 636 WIDTH="227" HEIGHT="68" BORDER="0" 637 SRC="|."$dir".q|img71.gif" 638 ALT="\begin{displaymath} 639\Delta U^{\rm REP}_{l} = U^{\rm REP}_{l+1/2}(r) 640- U^{\rm REP}_{l-1/2}(r). 641\end{displaymath}">|; 642 643$key = q/<=;MSF=1.6;AAT/; 644$cached_env_img{$key} = q|<IMG 645 WIDTH="29" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 646 SRC="|."$dir".q|img226.gif" 647 ALT="$<=$">|; 648 649$key = q/LiH^{2+};MSF=1.6;AAT/; 650$cached_env_img{$key} = q|<IMG 651 WIDTH="52" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 652 SRC="|."$dir".q|img31.gif" 653 ALT="$LiH^{2+}$">|; 654 655$key = q/H_2;MSF=1.6;AAT/; 656$cached_env_img{$key} = q|<IMG 657 WIDTH="25" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 658 SRC="|."$dir".q|img38.gif" 659 ALT="$H_2$">|; 660 661$key = q/0<alpha<180;MSF=1.6;AAT/; 662$cached_env_img{$key} = q|<IMG 663 WIDTH="89" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 664 SRC="|."$dir".q|img43.gif" 665 ALT="$0 < \alpha < 180$">|; 666 667$key = q/vec{R}_I;MSF=1.6;AAT/; 668$cached_env_img{$key} = q|<IMG 669 WIDTH="24" HEIGHT="38" ALIGN="MIDDLE" BORDER="0" 670 SRC="|."$dir".q|img286.gif" 671 ALT="$\vec{R}_I$">|; 672 673$key = q/T;MSF=1.6;AAT/; 674$cached_env_img{$key} = q|<IMG 675 WIDTH="16" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 676 SRC="|."$dir".q|img127.gif" 677 ALT="$T$">|; 678 679$key = q/Lambda;MSF=1.6;AAT/; 680$cached_env_img{$key} = q|<IMG 681 WIDTH="15" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 682 SRC="|."$dir".q|img128.gif" 683 ALT="$\Lambda$">|; 684 685$key = q/s;MSF=1.6;AAT/; 686$cached_env_img{$key} = q|<IMG 687 WIDTH="12" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 688 SRC="|."$dir".q|img61.gif" 689 ALT="$s$">|; 690 691$key = q/Delta;MSF=1.6;AAT/; 692$cached_env_img{$key} = q|<IMG 693 WIDTH="17" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 694 SRC="|."$dir".q|img104.gif" 695 ALT="$\Delta$">|; 696 697$key = q/DeltaG^{*};MSF=1.6;AAT/; 698$cached_env_img{$key} = q|<IMG 699 WIDTH="37" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 700 SRC="|."$dir".q|img184.gif" 701 ALT="$\Delta G^{*}$">|; 702 703$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineCard&Format&Descriptiongesegmentrmsdeviationaftersuperimpositionhlinehlinetabular*{{{center{{table};AAT/; 704$cached_env_img{$key} = q|<IMG 705 WIDTH="680" HEIGHT="356" BORDER="0" 706 SRC="|."$dir".q|img256.gif" 707 ALT="\begin{table}\begin{center} 708\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 709\hline\hlin... 710...ion after superimposition \\\\ 711\hline\hline 712\end{tabular*}\end{center}\end{table}">|; 713 714$key = q/Deltat;MSF=1.6;AAT/; 715$cached_env_img{$key} = q|<IMG 716 WIDTH="23" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 717 SRC="|."$dir".q|img216.gif" 718 ALT="$\Delta t$">|; 719 720$key = q/displaystylemuddot{psi}_{i,sigma}(vec{r},t);MSF=1.6;AAT/; 721$cached_env_img{$key} = q|<IMG 722 WIDTH="74" HEIGHT="37" ALIGN="MIDDLE" BORDER="0" 723 SRC="|."$dir".q|img287.gif" 724 ALT="$\displaystyle \mu \ddot{\psi}_{i,\sigma}(\vec{r},t)$">|; 725 726$key = q/T_{ionic}^0;MSF=1.6;AAT/; 727$cached_env_img{$key} = q|<IMG 728 WIDTH="43" HEIGHT="33" ALIGN="MIDDLE" BORDER="0" 729 SRC="|."$dir".q|img328.gif" 730 ALT="$T_{ionic}^0$">|; 731 732$key = q/rho_{semicore};MSF=1.6;AAT/; 733$cached_env_img{$key} = q|<IMG 734 WIDTH="65" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 735 SRC="|."$dir".q|img274.gif" 736 ALT="$\rho_{semicore}$">|; 737 738$key = q/B;MSF=1.6;AAT/; 739$cached_env_img{$key} = q|<IMG 740 WIDTH="17" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 741 SRC="|."$dir".q|img190.gif" 742 ALT="$B$">|; 743 744$key = q/P_{electron};MSF=1.6;AAT/; 745$cached_env_img{$key} = q|<IMG 746 WIDTH="62" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 747 SRC="|."$dir".q|img264.gif" 748 ALT="$P_{electron}$">|; 749 750$key = q/H+H_2;MSF=1.6;AAT/; 751$cached_env_img{$key} = q|<IMG 752 WIDTH="58" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 753 SRC="|."$dir".q|img334.gif" 754 ALT="$H + H_2$">|; 755 756$key = q/displaystyleL;MSF=1.6;AAT/; 757$cached_env_img{$key} = q|<IMG 758 WIDTH="15" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 759 SRC="|."$dir".q|img282.gif" 760 ALT="$\displaystyle L$">|; 761 762$key = q/E_{CI+PT}=-76.276418;MSF=1.6;AAT/; 763$cached_env_img{$key} = q|<IMG 764 WIDTH="164" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 765 SRC="|."$dir".q|img157.gif" 766 ALT="$E_{CI+PT} = -76.276418$">|; 767 768$key = q/displaystyleP_{ion};MSF=1.6;AAT/; 769$cached_env_img{$key} = q|<IMG 770 WIDTH="34" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 771 SRC="|."$dir".q|img321.gif" 772 ALT="$\displaystyle P_{ion}$">|; 773 774$key = q/rightarrow;MSF=1.6;AAT/; 775$cached_env_img{$key} = q|<IMG 776 WIDTH="20" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 777 SRC="|."$dir".q|img3.gif" 778 ALT="$\rightarrow $">|; 779 780$key = q/10^{-4};MSF=1.6;AAT/; 781$cached_env_img{$key} = q|<IMG 782 WIDTH="37" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 783 SRC="|."$dir".q|img97.gif" 784 ALT="$10^{-4}$">|; 785 786$key = q/*;MSF=1.6;AAT/; 787$cached_env_img{$key} = q|<IMG 788 WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0" 789 SRC="|."$dir".q|img225.gif" 790 ALT="$*$">|; 791 792$key = q/A;MSF=1.6;AAT/; 793$cached_env_img{$key} = q|<IMG 794 WIDTH="16" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 795 SRC="|."$dir".q|img36.gif" 796 ALT="$A$">|; 797 798$key = q/U^{{rm{REP}_{lj};MSF=1.6;AAT/; 799$cached_env_img{$key} = q|<IMG 800 WIDTH="44" HEIGHT="34" ALIGN="MIDDLE" BORDER="0" 801 SRC="|."$dir".q|img67.gif" 802 ALT="$U^{\rm REP}_{lj}$">|; 803 804$key = q/displaystylefrac{1}{2}Q_Rdot{x_R}+E_{R0}x_R;MSF=1.6;AAT/; 805$cached_env_img{$key} = q|<IMG 806 WIDTH="126" HEIGHT="49" ALIGN="MIDDLE" BORDER="0" 807 SRC="|."$dir".q|img311.gif" 808 ALT="$\displaystyle \frac{1}{2} Q_R \dot{x_R} + E_{R0}x_R$">|; 809 810$key = q/alpha^2;MSF=1.6;AAT/; 811$cached_env_img{$key} = q|<IMG 812 WIDTH="21" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 813 SRC="|."$dir".q|img86.gif" 814 ALT="$\alpha^2$">|; 815 816$key = q/idef;MSF=1.6;AAT/; 817$cached_env_img{$key} = q|<IMG 818 WIDTH="35" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 819 SRC="|."$dir".q|img239.gif" 820 ALT="$idef$">|; 821 822$key = q/f^{f};MSF=1.6;AAT/; 823$cached_env_img{$key} = q|<IMG 824 WIDTH="22" HEIGHT="34" ALIGN="MIDDLE" BORDER="0" 825 SRC="|."$dir".q|img213.gif" 826 ALT="$f^{f}$">|; 827 828$key = q/itest;MSF=1.6;AAT/; 829$cached_env_img{$key} = q|<IMG 830 WIDTH="36" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 831 SRC="|."$dir".q|img229.gif" 832 ALT="$itest$">|; 833 834$key = q/10^{-6};MSF=1.6;AAT/; 835$cached_env_img{$key} = q|<IMG 836 WIDTH="37" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 837 SRC="|."$dir".q|img98.gif" 838 ALT="$10^{-6}$">|; 839 840$key = q/sum_i<psi_i|-frac{1}{2}nabla^2|psi_i>;MSF=1.6;AAT/; 841$cached_env_img{$key} = q|<IMG 842 WIDTH="154" HEIGHT="34" ALIGN="MIDDLE" BORDER="0" 843 SRC="|."$dir".q|img318.gif" 844 ALT="$\sum_i <\psi_i\vert-\frac{1}{2} \nabla^2 \vert\psi_i>$">|; 845 846$key = q/W;MSF=1.6;AAT/; 847$cached_env_img{$key} = q|<IMG 848 WIDTH="21" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 849 SRC="|."$dir".q|img101.gif" 850 ALT="$W$">|; 851 852$key = q/1x10^{-7};MSF=1.6;AAT/; 853$cached_env_img{$key} = q|<IMG 854 WIDTH="54" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 855 SRC="|."$dir".q|img116.gif" 856 ALT="$1x10^{-7}$">|; 857 858$key = q/V_{RP};MSF=1.6;AAT/; 859$cached_env_img{$key} = q|<IMG 860 WIDTH="34" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 861 SRC="|."$dir".q|img4.gif" 862 ALT="$V_{RP}$">|; 863 864$key = q/T_{electron};MSF=1.6;AAT/; 865$cached_env_img{$key} = q|<IMG 866 WIDTH="61" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 867 SRC="|."$dir".q|img265.gif" 868 ALT="$T_{electron}$">|; 869 870$key = q/(LL|SS);MSF=1.6;AAT/; 871$cached_env_img{$key} = q|<IMG 872 WIDTH="64" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 873 SRC="|."$dir".q|img87.gif" 874 ALT="$(LL\vert SS)$">|; 875 876$key = q/forc2;MSF=1.6;AAT/; 877$cached_env_img{$key} = q|<IMG 878 WIDTH="44" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 879 SRC="|."$dir".q|img207.gif" 880 ALT="$forc2$">|; 881 882$key = q/P_{ion};MSF=1.6;AAT/; 883$cached_env_img{$key} = q|<IMG 884 WIDTH="34" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 885 SRC="|."$dir".q|img266.gif" 886 ALT="$P_{ion}$">|; 887 888$key = q/mu;MSF=1.6;AAT/; 889$cached_env_img{$key} = q|<IMG 890 WIDTH="14" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 891 SRC="|."$dir".q|img259.gif" 892 ALT="$\mu$">|; 893 894$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineDeck&Format&DescriptionlforceconstantinkJmol{^{-1}{,set3hlinehlinetabular*{{{center{{table};MSF=1.6;AAT/; 895$cached_env_img{$key} = q|<IMG 896 WIDTH="680" HEIGHT="353" BORDER="0" 897 SRC="|."$dir".q|img252.gif" 898 ALT="\begin{table}\begin{center} 899\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 900\hline\hlin... 901...t in kJ mol$^{-1}$, set 3 \\\\ 902\hline\hline 903\end{tabular*}\end{center}\end{table}">|; 904 905$key = q/epsilon;MSF=1.6;AAT/; 906$cached_env_img{$key} = q|<IMG 907 WIDTH="11" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 908 SRC="|."$dir".q|img125.gif" 909 ALT="$\epsilon$">|; 910 911$key = q/widehat{Cik};MSF=1.6;AAT/; 912$cached_env_img{$key} = q|<IMG 913 WIDTH="31" HEIGHT="20" ALIGN="BOTTOM" BORDER="0" 914 SRC="|."$dir".q|img52.gif" 915 ALT="$\widehat{Cik}$">|; 916 917$key = q/P;MSF=1.6;AAT/; 918$cached_env_img{$key} = q|<IMG 919 WIDTH="16" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 920 SRC="|."$dir".q|img188.gif" 921 ALT="$P$">|; 922 923$key = q/sigma;MSF=1.6;AAT/; 924$cached_env_img{$key} = q|<IMG 925 WIDTH="14" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 926 SRC="|."$dir".q|img342.gif" 927 ALT="$\sigma$">|; 928 929$key = q/IANGQUAD;MSF=1.6;AAT/; 930$cached_env_img{$key} = q|<IMG 931 WIDTH="102" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 932 SRC="|."$dir".q|img118.gif" 933 ALT="$IANGQUAD$">|; 934 935$key = q/M_I;MSF=1.6;AAT/; 936$cached_env_img{$key} = q|<IMG 937 WIDTH="27" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 938 SRC="|."$dir".q|img291.gif" 939 ALT="$M_I$">|; 940 941$key = q/L;MSF=1.6;AAT/; 942$cached_env_img{$key} = q|<IMG 943 WIDTH="15" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 944 SRC="|."$dir".q|img63.gif" 945 ALT="$L$">|; 946 947$key = q/n_p;MSF=1.6;AAT/; 948$cached_env_img{$key} = q|<IMG 949 WIDTH="21" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 950 SRC="|."$dir".q|img222.gif" 951 ALT="$n_p$">|; 952 953$key = q/<;MSF=1.6;AAT/; 954$cached_env_img{$key} = q|<IMG 955 WIDTH="16" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 956 SRC="|."$dir".q|img258.gif" 957 ALT="$<$">|; 958 959$key = q/{displaymath}H^{{rm{SO}={{bf{s}cdotsum_{l=1}^{L-1}frac{2}{2l+1}DeltaU^{{rm{REP}_{l}sum_{mm'}|lmranglelanglelm|hatl|lm'ranglelanglelm'|.{displaymath};MSF=1.6;AAT/; 960$cached_env_img{$key} = q|<IMG 961 WIDTH="366" HEIGHT="96" BORDER="0" 962 SRC="|."$dir".q|img70.gif" 963 ALT="\begin{displaymath} 964H^{\rm SO} = {\bf s} \cdot \sum_{l=1}^{L-1} \frac{2}{2l+1} 965... 966...le \langle lm \vert \hat l\vert lm' \rangle \langle lm' \vert. 967\end{displaymath}">|; 968 969$key = q/0.01;MSF=1.6;AAT/; 970$cached_env_img{$key} = q|<IMG 971 WIDTH="32" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 972 SRC="|."$dir".q|img34.gif" 973 ALT="$0.01$">|; 974 975$key = q/10.0;MSF=1.6;AAT/; 976$cached_env_img{$key} = q|<IMG 977 WIDTH="32" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 978 SRC="|."$dir".q|img33.gif" 979 ALT="$10.0$">|; 980 981$key = q/0.005au;MSF=1.6;AAT/; 982$cached_env_img{$key} = q|<IMG 983 WIDTH="58" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 984 SRC="|."$dir".q|img196.gif" 985 ALT="$0.005 au$">|; 986 987$key = q/{figure}{centering{{psfig{figure=zmat1.eps,angle=270,width=6in}{{{{figure};FSF=1.6;AAT/; 988$cached_env_img{$key} = q|<IMG 989 WIDTH="699" HEIGHT="273" BORDER="0" 990 SRC="|."$dir".q|img44.gif" 991 ALT="\begin{figure}\centering\psfig{figure=zmat1.eps,angle=270,width=6in}\end{figure}">|; 992 993$key = q/tau_{electron};MSF=1.6;AAT/; 994$cached_env_img{$key} = q|<IMG 995 WIDTH="59" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 996 SRC="|."$dir".q|img268.gif" 997 ALT="$\tau_{electron}$">|; 998 999$key = q/star;MSF=1.6;AAT/; 1000$cached_env_img{$key} = q|<IMG 1001 WIDTH="12" HEIGHT="13" ALIGN="BOTTOM" BORDER="0" 1002 SRC="|."$dir".q|img112.gif" 1003 ALT="$\star$">|; 1004 1005$key = q/D_{4h};MSF=1.6;AAT/; 1006$cached_env_img{$key} = q|<IMG 1007 WIDTH="32" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1008 SRC="|."$dir".q|img25.gif" 1009 ALT="$D_{4h}$">|; 1010 1011$key = q/{displaymath}U^{{rm{REP}=U^{{rm{REP}_{LJ}(r)+sum_{l=0}^{L-1}sum_{j=|l-1slash2}^{}(r)-U^{{rm{REP}_{LJ}(r)right]sum_m|ljmranglelangleljm|{displaymath};MSF=1.6;AAT/; 1012$cached_env_img{$key} = q|<IMG 1013 WIDTH="476" HEIGHT="102" BORDER="0" 1014 SRC="|."$dir".q|img68.gif" 1015 ALT="\begin{displaymath} 1016U^{\rm REP} = U^{\rm REP}_{LJ}(r) + \sum_{l=0}^{L-1} 1017\sum_{j... 1018...}_{LJ}(r) \right] \sum_m \vert lj m \rangle \langle lj m \vert 1019\end{displaymath}">|; 1020 1021$key = q/{figure}{centering{{psfig{figure=zmat2.eps,angle=270,width=6in}{{{{figure};FSF=1.6;AAT/; 1022$cached_env_img{$key} = q|<IMG 1023 WIDTH="687" HEIGHT="376" BORDER="0" 1024 SRC="|."$dir".q|img45.gif" 1025 ALT="\begin{figure}\centering\psfig{figure=zmat2.eps,angle=270,width=6in}\end{figure}">|; 1026 1027$key = q/O_{h};MSF=1.6;AAT/; 1028$cached_env_img{$key} = q|<IMG 1029 WIDTH="25" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1030 SRC="|."$dir".q|img35.gif" 1031 ALT="$O_{h}$">|; 1032 1033$key = q/tag;MSF=1.6;AAT/; 1034$cached_env_img{$key} = q|<IMG 1035 WIDTH="26" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1036 SRC="|."$dir".q|img242.gif" 1037 ALT="$tag$">|; 1038 1039$key = q/R;MSF=1.6;AAT/; 1040$cached_env_img{$key} = q|<IMG 1041 WIDTH="16" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1042 SRC="|."$dir".q|img187.gif" 1043 ALT="$R$">|; 1044 1045$key = q/r^{-2};MSF=1.6;AAT/; 1046$cached_env_img{$key} = q|<IMG 1047 WIDTH="29" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1048 SRC="|."$dir".q|img78.gif" 1049 ALT="$r^{-2}$">|; 1050 1051$key = q/rho_{core};MSF=1.6;AAT/; 1052$cached_env_img{$key} = q|<IMG 1053 WIDTH="37" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1054 SRC="|."$dir".q|img275.gif" 1055 ALT="$\rho_{core}$">|; 1056 1057$key = q/C_s;MSF=1.6;AAT/; 1058$cached_env_img{$key} = q|<IMG 1059 WIDTH="22" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1060 SRC="|."$dir".q|img96.gif" 1061 ALT="$C_s$">|; 1062 1063$key = q/1.8897265;MSF=1.6;AAT/; 1064$cached_env_img{$key} = q|<IMG 1065 WIDTH="72" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 1066 SRC="|."$dir".q|img32.gif" 1067 ALT="$1.8897265$">|; 1068 1069$key = q/({<batchisize>}times{vir});MSF=1.6;AAT/; 1070$cached_env_img{$key} = q|<IMG 1071 WIDTH="162" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1072 SRC="|."$dir".q|img139.gif" 1073 ALT="$({<batch 1074isize>}\times {vir})$">|; 1075 1076$key = q/n_{lk}=0;MSF=1.6;AAT/; 1077$cached_env_img{$key} = q|<IMG 1078 WIDTH="55" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1079 SRC="|."$dir".q|img77.gif" 1080 ALT="$n_{lk} = 0$">|; 1081 1082$key = q/B_2;MSF=1.6;AAT/; 1083$cached_env_img{$key} = q|<IMG 1084 WIDTH="23" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1085 SRC="|."$dir".q|img144.gif" 1086 ALT="$B_2$">|; 1087 1088$key = q/^{-2};MSF=1.6;AAT/; 1089$cached_env_img{$key} = q|<IMG 1090 WIDTH="21" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1091 SRC="|."$dir".q|img210.gif" 1092 ALT="$^{-2}$">|; 1093 1094$key = q/E_{CI+PT}=-76.304797;MSF=1.6;AAT/; 1095$cached_env_img{$key} = q|<IMG 1096 WIDTH="164" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1097 SRC="|."$dir".q|img147.gif" 1098 ALT="$E_{CI+PT} = -76.304797$">|; 1099 1100$key = q/n;MSF=1.6;AAT/; 1101$cached_env_img{$key} = q|<IMG 1102 WIDTH="14" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 1103 SRC="|."$dir".q|img120.gif" 1104 ALT="$n$">|; 1105 1106$key = q/beta;MSF=1.6;AAT/; 1107$cached_env_img{$key} = q|<IMG 1108 WIDTH="14" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1109 SRC="|."$dir".q|img49.gif" 1110 ALT="$\beta$">|; 1111 1112$key = q/(-2||-1||1||2);MSF=1.6;AAT/; 1113$cached_env_img{$key} = q|<IMG 1114 WIDTH="107" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1115 SRC="|."$dir".q|img277.gif" 1116 ALT="$(-2\vert\vert-1\vert\vert 1\vert\vert 2)$">|; 1117 1118$key = q/Lambda_{ij,sigma};MSF=1.6;AAT/; 1119$cached_env_img{$key} = q|<IMG 1120 WIDTH="37" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1121 SRC="|."$dir".q|img292.gif" 1122 ALT="$\Lambda_{ij,\sigma}$">|; 1123 1124$key = q/displaystylefrac{1}{2}Q_edot{x_e}+E_{e0}x_e;MSF=1.6;AAT/; 1125$cached_env_img{$key} = q|<IMG 1126 WIDTH="112" HEIGHT="49" ALIGN="MIDDLE" BORDER="0" 1127 SRC="|."$dir".q|img313.gif" 1128 ALT="$\displaystyle \frac{1}{2} Q_e \dot{x_e} + E_{e0}x_e$">|; 1129 1130$key = q/displaystyle2pisqrt{frac{Q_R}{4E_{R0}}};MSF=1.6;AAT/; 1131$cached_env_img{$key} = q|<IMG 1132 WIDTH="78" HEIGHT="58" ALIGN="MIDDLE" BORDER="0" 1133 SRC="|."$dir".q|img322.gif" 1134 ALT="$\displaystyle 2\pi \sqrt{\frac{Q_R}{4E_{R0}}}$">|; 1135 1136$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineCard&Format&Descriptionrturbationenergyatcurrent{lambda{hlinehlinetabular*{{{center{{table};MSF=1.6;AAT/; 1137$cached_env_img{$key} = q|<IMG 1138 WIDTH="680" HEIGHT="240" BORDER="0" 1139 SRC="|."$dir".q|img255.gif" 1140 ALT="\begin{table}\begin{center} 1141\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 1142\hline\hlin... 1143...rgy at current $\lambda$ \\\\ 1144\hline\hline 1145\end{tabular*}\end{center}\end{table}">|; 1146 1147$key = q/T_d;MSF=1.6;AAT/; 1148$cached_env_img{$key} = q|<IMG 1149 WIDTH="21" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1150 SRC="|."$dir".q|img9.gif" 1151 ALT="$T_d$">|; 1152 1153$key = q/{displaymath}r^2U_l(r)=sum_{k}A_{lk}r^{n_{lk}}e^{-B_{lk}r^{2}}{displaymath};MSF=1.6;AAT/; 1154$cached_env_img{$key} = q|<IMG 1155 WIDTH="198" HEIGHT="84" BORDER="0" 1156 SRC="|."$dir".q|img73.gif" 1157 ALT="\begin{displaymath} 1158r^2U_l(r) = \sum_{k} A_{lk} r^{n_{lk}} e^{-B_{lk}r^{2}} 1159\end{displaymath}">|; 1160 1161$key = q/r_{cut}(l);MSF=1.6;AAT/; 1162$cached_env_img{$key} = q|<IMG 1163 WIDTH="48" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1164 SRC="|."$dir".q|img273.gif" 1165 ALT="$r_{cut}(l)$">|; 1166 1167$key = q/D_{3h};MSF=1.6;AAT/; 1168$cached_env_img{$key} = q|<IMG 1169 WIDTH="32" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1170 SRC="|."$dir".q|img12.gif" 1171 ALT="$D_{3h}$">|; 1172 1173$key = q/p;MSF=1.6;AAT/; 1174$cached_env_img{$key} = q|<IMG 1175 WIDTH="12" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1176 SRC="|."$dir".q|img62.gif" 1177 ALT="$p$">|; 1178 1179$key = q/T_e^0;MSF=1.6;AAT/; 1180$cached_env_img{$key} = q|<IMG 1181 WIDTH="23" HEIGHT="33" ALIGN="MIDDLE" BORDER="0" 1182 SRC="|."$dir".q|img327.gif" 1183 ALT="$T_e^0$">|; 1184 1185$key = q/(epsilon-1)slashepsilon;MSF=1.6;AAT/; 1186$cached_env_img{$key} = q|<IMG 1187 WIDTH="65" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1188 SRC="|."$dir".q|img126.gif" 1189 ALT="$(\epsilon-1)/\epsilon$">|; 1190 1191$key = q/textstyle=;MSF=1.6;AAT/; 1192$cached_env_img{$key} = q|<IMG 1193 WIDTH="16" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1194 SRC="|."$dir".q|img280.gif" 1195 ALT="$\textstyle =$">|; 1196 1197$key = q/(epsilon-1)slash(epsilon+1slash2);MSF=1.6;AAT/; 1198$cached_env_img{$key} = q|<IMG 1199 WIDTH="120" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1200 SRC="|."$dir".q|img124.gif" 1201 ALT="$(\epsilon-1)/(\epsilon+1/2)$">|; 1202 1203$key = q/N_{model};MSF=1.6;AAT/; 1204$cached_env_img{$key} = q|<IMG 1205 WIDTH="52" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1206 SRC="|."$dir".q|img166.gif" 1207 ALT="$N_{model}$">|; 1208 1209$key = q/Si(OH)_2;MSF=1.6;AAT/; 1210$cached_env_img{$key} = q|<IMG 1211 WIDTH="67" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1212 SRC="|."$dir".q|img133.gif" 1213 ALT="$Si(OH)_2$">|; 1214 1215$key = q/C_{2v};MSF=1.6;AAT/; 1216$cached_env_img{$key} = q|<IMG 1217 WIDTH="29" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1218 SRC="|."$dir".q|img7.gif" 1219 ALT="$C_{2v}$">|; 1220 1221$key = q/SF_5Cl;MSF=1.6;AAT/; 1222$cached_env_img{$key} = q|<IMG 1223 WIDTH="50" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1224 SRC="|."$dir".q|img20.gif" 1225 ALT="$SF_5Cl$">|; 1226 1227$key = q/10^{(-{{tt{accCoul})};MSF=1.6;AAT/; 1228$cached_env_img{$key} = q|<IMG 1229 WIDTH="82" HEIGHT="18" ALIGN="BOTTOM" BORDER="0" 1230 SRC="|."$dir".q|img122.gif" 1231 ALT="$10^{(-{\tt accCoul})}$">|; 1232 1233$key = q/displaystyleION_THERMOSTAT(x_R);MSF=1.6;AAT/; 1234$cached_env_img{$key} = q|<IMG 1235 WIDTH="203" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1236 SRC="|."$dir".q|img310.gif" 1237 ALT="$\displaystyle ION\_THERMOSTAT(x_R)$">|; 1238 1239$key = q/10^{-3};MSF=1.6;AAT/; 1240$cached_env_img{$key} = q|<IMG 1241 WIDTH="37" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1242 SRC="|."$dir".q|img41.gif" 1243 ALT="$10^{-3}$">|; 1244 1245$key = q/D_{5d};MSF=1.6;AAT/; 1246$cached_env_img{$key} = q|<IMG 1247 WIDTH="31" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1248 SRC="|."$dir".q|img18.gif" 1249 ALT="$D_{5d}$">|; 1250 1251$key = q/(67)(78)(89);MSF=1.6;AAT/; 1252$cached_env_img{$key} = q|<IMG 1253 WIDTH="89" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1254 SRC="|."$dir".q|img93.gif" 1255 ALT="$(6 7)(7 8)(8 9)$">|; 1256 1257$key = q/1x10^{-4};MSF=1.6;AAT/; 1258$cached_env_img{$key} = q|<IMG 1259 WIDTH="54" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1260 SRC="|."$dir".q|img113.gif" 1261 ALT="$1x10^{-4}$">|; 1262 1263$key = q/O(N^4);MSF=1.6;AAT/; 1264$cached_env_img{$key} = q|<IMG 1265 WIDTH="51" HEIGHT="33" ALIGN="MIDDLE" BORDER="0" 1266 SRC="|."$dir".q|img106.gif" 1267 ALT="$O(N^4)$">|; 1268 1269$key = q/E_{CI+PT}=-76.273751;MSF=1.6;AAT/; 1270$cached_env_img{$key} = q|<IMG 1271 WIDTH="164" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1272 SRC="|."$dir".q|img153.gif" 1273 ALT="$E_{CI+PT} = -76.273751$">|; 1274 1275$key = q/N_{inter};MSF=1.6;AAT/; 1276$cached_env_img{$key} = q|<IMG 1277 WIDTH="47" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1278 SRC="|."$dir".q|img167.gif" 1279 ALT="$N_{inter}$">|; 1280 1281$key = q/>;MSF=1.6;AAT/; 1282$cached_env_img{$key} = q|<IMG 1283 WIDTH="16" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1284 SRC="|."$dir".q|img160.gif" 1285 ALT="$>$">|; 1286 1287$key = q/s<0;MSF=1.6;AAT/; 1288$cached_env_img{$key} = q|<IMG 1289 WIDTH="41" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1290 SRC="|."$dir".q|img336.gif" 1291 ALT="$s < 0$">|; 1292 1293$key = q/S_4;MSF=1.6;AAT/; 1294$cached_env_img{$key} = q|<IMG 1295 WIDTH="21" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1296 SRC="|."$dir".q|img11.gif" 1297 ALT="$S_4$">|; 1298 1299$key = q/rho^{1slash3};MSF=1.6;AAT/; 1300$cached_env_img{$key} = q|<IMG 1301 WIDTH="32" HEIGHT="36" ALIGN="MIDDLE" BORDER="0" 1302 SRC="|."$dir".q|img107.gif" 1303 ALT="$\rho^{1/3}$">|; 1304 1305$key = q/^2;MSF=1.6;AAT/; 1306$cached_env_img{$key} = q|<IMG 1307 WIDTH="11" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1308 SRC="|."$dir".q|img211.gif" 1309 ALT="$^2$">|; 1310 1311$key = q/CH_4;MSF=1.6;AAT/; 1312$cached_env_img{$key} = q|<IMG 1313 WIDTH="37" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1314 SRC="|."$dir".q|img177.gif" 1315 ALT="$CH_4$">|; 1316 1317$key = q/CHO;MSF=1.6;AAT/; 1318$cached_env_img{$key} = q|<IMG 1319 WIDTH="44" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1320 SRC="|."$dir".q|img174.gif" 1321 ALT="$CHO$">|; 1322 1323$key = q/{displaymath}{k_{ET}}=frac{2pi}{hbar}V_{RP}^{2}frac{1}{sqrt{4pilambdak_{B}T}}expleft(frac{-DeltaG^{*}}{k_{B}T}right){displaymath};MSF=1.6;AAT/; 1324$cached_env_img{$key} = q|<IMG 1325 WIDTH="275" HEIGHT="85" BORDER="0" 1326 SRC="|."$dir".q|img186.gif" 1327 ALT="\begin{displaymath} 1328{k_{ET}}= 1329\frac{2\pi}{\hbar} 1330V_{RP}^{2} 1331\frac{1}{\sqrt{4\pi ... 1332...da k_{B}T}} 1333\exp \left( \frac{- \Delta G^{*}}{k_{B} T} \right) 1334\end{displaymath}">|; 1335 1336$key = q/He_{};MSF=1.6;AAT/; 1337$cached_env_img{$key} = q|<IMG 1338 WIDTH="27" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1339 SRC="|."$dir".q|img193.gif" 1340 ALT="$He_{}$">|; 1341 1342$key = q/B_1;MSF=1.6;AAT/; 1343$cached_env_img{$key} = q|<IMG 1344 WIDTH="23" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1345 SRC="|."$dir".q|img142.gif" 1346 ALT="$B_1$">|; 1347 1348$key = q/C_4;MSF=1.6;AAT/; 1349$cached_env_img{$key} = q|<IMG 1350 WIDTH="23" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1351 SRC="|."$dir".q|img349.gif" 1352 ALT="$C_4$">|; 1353 1354$key = q/({occ}{vir}|{fit});MSF=1.6;AAT/; 1355$cached_env_img{$key} = q|<IMG 1356 WIDTH="90" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1357 SRC="|."$dir".q|img137.gif" 1358 ALT="$({occ} {vir} \vert {fit})$">|; 1359 1360$key = q/d;MSF=1.6;AAT/; 1361$cached_env_img{$key} = q|<IMG 1362 WIDTH="12" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1363 SRC="|."$dir".q|img64.gif" 1364 ALT="$d$">|; 1365 1366$key = q/function;MSF=1.6;AAT/; 1367$cached_env_img{$key} = q|<IMG 1368 WIDTH="68" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1369 SRC="|."$dir".q|img235.gif" 1370 ALT="$function$">|; 1371 1372$key = q/^3B_2;MSF=1.6;AAT/; 1373$cached_env_img{$key} = q|<IMG 1374 WIDTH="30" HEIGHT="33" ALIGN="MIDDLE" BORDER="0" 1375 SRC="|."$dir".q|img143.gif" 1376 ALT="$^3B_2$">|; 1377 1378$key = q/P1;MSF=1.6;AAT/; 1379$cached_env_img{$key} = q|<IMG 1380 WIDTH="25" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 1381 SRC="|."$dir".q|img58.gif" 1382 ALT="$P1$">|; 1383 1384$key = q/displaystyle2pisqrt{frac{Q_e}{4E_{e0}}};MSF=1.6;AAT/; 1385$cached_env_img{$key} = q|<IMG 1386 WIDTH="74" HEIGHT="58" ALIGN="MIDDLE" BORDER="0" 1387 SRC="|."$dir".q|img324.gif" 1388 ALT="$\displaystyle 2\pi \sqrt{\frac{Q_e}{4E_{e0}}}$">|; 1389 1390$key = q/pm1;MSF=1.6;AAT/; 1391$cached_env_img{$key} = q|<IMG 1392 WIDTH="24" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1393 SRC="|."$dir".q|img51.gif" 1394 ALT="$\pm 1$">|; 1395 1396$key = q/{eqnarraystar}w_A(r)&=&prod_{BneqA}frac{1}{2}left[1-erf(mu^prime_{AB})right]mu^pmathbfr}_B}{left|{mathbfr}_A-{mathbfr}_Bright|}{eqnarraystar};MSF=1.6;TAGS=R;AAT/; 1397$cached_env_img{$key} = q|<IMG 1398 WIDTH="245" HEIGHT="186" BORDER="0" 1399 SRC="|."$dir".q|img121.gif" 1400 ALT="\begin{eqnarray*} 1401w_A(r) & = & \prod_{B\neq A}\frac{1}{2} \left[1 - \ 1402erf(\mu... 1403...thbf r}_B} 1404{\left\vert{\mathbf r}_A - {\mathbf r}_B \right\vert} 1405\end{eqnarray*}">|; 1406 1407$key = q/CH_3-CH_3;MSF=1.6;AAT/; 1408$cached_env_img{$key} = q|<IMG 1409 WIDTH="89" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1410 SRC="|."$dir".q|img181.gif" 1411 ALT="$CH_3-CH_3$">|; 1412 1413$key = q/0.1e;MSF=1.6;AAT/; 1414$cached_env_img{$key} = q|<IMG 1415 WIDTH="32" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 1416 SRC="|."$dir".q|img198.gif" 1417 ALT="$0.1 e$">|; 1418 1419$key = q/T_2;MSF=1.6;AAT/; 1420$cached_env_img{$key} = q|<IMG 1421 WIDTH="21" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1422 SRC="|."$dir".q|img130.gif" 1423 ALT="$T_2$">|; 1424 1425$key = q/ipbc;MSF=1.6;AAT/; 1426$cached_env_img{$key} = q|<IMG 1427 WIDTH="31" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1428 SRC="|."$dir".q|img234.gif" 1429 ALT="$ipbc$">|; 1430 1431$key = q/gamma;MSF=1.6;AAT/; 1432$cached_env_img{$key} = q|<IMG 1433 WIDTH="13" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1434 SRC="|."$dir".q|img262.gif" 1435 ALT="$\gamma$">|; 1436 1437$key = q/f;MSF=1.6;AAT/; 1438$cached_env_img{$key} = q|<IMG 1439 WIDTH="14" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1440 SRC="|."$dir".q|img134.gif" 1441 ALT="$f$">|; 1442 1443$key = q/R_{Ci};MSF=1.6;AAT/; 1444$cached_env_img{$key} = q|<IMG 1445 WIDTH="31" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1446 SRC="|."$dir".q|img47.gif" 1447 ALT="$R_{Ci}$">|; 1448 1449$key = q/_epsilon;MSF=1.6;AAT/; 1450$cached_env_img{$key} = q|<IMG 1451 WIDTH="10" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1452 SRC="|."$dir".q|img200.gif" 1453 ALT="$_\epsilon$">|; 1454 1455$key = q/-1;MSF=1.6;AAT/; 1456$cached_env_img{$key} = q|<IMG 1457 WIDTH="24" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1458 SRC="|."$dir".q|img2.gif" 1459 ALT="$-1$">|; 1460 1461$key = q/(6789);MSF=1.6;AAT/; 1462$cached_env_img{$key} = q|<IMG 1463 WIDTH="48" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1464 SRC="|."$dir".q|img92.gif" 1465 ALT="$(6 7 8 9)$">|; 1466 1467$key = q/psi_{i,sigma}(vec{r});MSF=1.6;AAT/; 1468$cached_env_img{$key} = q|<IMG 1469 WIDTH="51" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1470 SRC="|."$dir".q|img285.gif" 1471 ALT="$\psi_{i,\sigma}(\vec{r})$">|; 1472 1473$key = q/1.084slash1.528approx0.709;MSF=1.6;AAT/; 1474$cached_env_img{$key} = q|<IMG 1475 WIDTH="142" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1476 SRC="|."$dir".q|img171.gif" 1477 ALT="$1.084/1.528 1478\approx 0.709$">|; 1479 1480$key = q/{displaymath}left(1-factld*{{T_{sync}overn_p}-t^{min}_{sync}overt_{wall}}right)^{1over3}{displaymath};MSF=1.6;AAT/; 1481$cached_env_img{$key} = q|<IMG 1482 WIDTH="210" HEIGHT="109" BORDER="0" 1483 SRC="|."$dir".q|img220.gif" 1484 ALT="\begin{displaymath} 1485\left( 1 - factld * { {T_{sync} \over n_p} - t^{min}_{sync} \over t_{wall}} 1486\right)^{1\over 3} 1487\end{displaymath}">|; 1488 1489$key = q/displaystyle2vec{R}_I^{t}-vec{R}_I^{t-Deltat}+frac{(Deltat)^2}{M_I}frac{partialE}{partialvec{R}_I};MSF=1.6;AAT/; 1490$cached_env_img{$key} = q|<IMG 1491 WIDTH="188" HEIGHT="55" ALIGN="MIDDLE" BORDER="0" 1492 SRC="|."$dir".q|img297.gif" 1493 ALT="$\displaystyle 2 \vec{R}_I^{t} - \vec{R}_I^{t-\Delta t} 1494+ \frac{(\Delta t)^2}{M_I} 1495\frac{\partial E}{\partial \vec{R}_I}$">|; 1496 1497$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineCard&Format&DescriptionvsII-6-4&3f8.3&soluteatomvelocities,iflvshlinehlinetabular*{{{center{{table};AAT/; 1498$cached_env_img{$key} = q|<IMG 1499 WIDTH="680" HEIGHT="822" BORDER="0" 1500 SRC="|."$dir".q|img254.gif" 1501 ALT="\begin{table}\begin{center} 1502\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 1503\hline\hlin... 1504...e atom velocities, if lvs \\\\ 1505\hline\hline 1506\end{tabular*}\end{center}\end{table}">|; 1507 1508$key = q/H-CHO;MSF=1.6;AAT/; 1509$cached_env_img{$key} = q|<IMG 1510 WIDTH="78" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1511 SRC="|."$dir".q|img173.gif" 1512 ALT="$H-CHO$">|; 1513 1514$key = q/D_{3d};MSF=1.6;AAT/; 1515$cached_env_img{$key} = q|<IMG 1516 WIDTH="31" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1517 SRC="|."$dir".q|img13.gif" 1518 ALT="$D_{3d}$">|; 1519 1520$key = q/x_R;MSF=1.6;AAT/; 1521$cached_env_img{$key} = q|<IMG 1522 WIDTH="24" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1523 SRC="|."$dir".q|img309.gif" 1524 ALT="$x_R$">|; 1525 1526$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineCard&Format&DescriptionII-1-1&4(1pe12.5)&valueofpropertyhlinehlinetabular*{{{center{{table};MSF=1.6;AAT/; 1527$cached_env_img{$key} = q|<IMG 1528 WIDTH="680" HEIGHT="145" BORDER="0" 1529 SRC="|."$dir".q|img257.gif" 1530 ALT="\begin{table}\begin{center} 1531\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 1532\hline\hlin... 1533...12.5) & value of property \\\\ 1534\hline\hline 1535\end{tabular*}\end{center}\end{table}">|; 1536 1537$key = q/mathrm{UO_2};MSF=1.6;AAT/; 1538$cached_env_img{$key} = q|<IMG 1539 WIDTH="35" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1540 SRC="|."$dir".q|img123.gif" 1541 ALT="$\mathrm{UO_2}$">|; 1542 1543$key = q/t^{min}_{sync};MSF=1.6;AAT/; 1544$cached_env_img{$key} = q|<IMG 1545 WIDTH="37" HEIGHT="34" ALIGN="MIDDLE" BORDER="0" 1546 SRC="|."$dir".q|img223.gif" 1547 ALT="$t^{min}_{sync}$">|; 1548 1549$key = q/M;MSF=1.6;AAT/; 1550$cached_env_img{$key} = q|<IMG 1551 WIDTH="21" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 1552 SRC="|."$dir".q|img317.gif" 1553 ALT="$M$">|; 1554 1555$key = q/2slash(2{l}+1);MSF=1.6;AAT/; 1556$cached_env_img{$key} = q|<IMG 1557 WIDTH="73" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1558 SRC="|."$dir".q|img82.gif" 1559 ALT="$2/(2{l}+1)$">|; 1560 1561$key = q/_2;MSF=1.6;AAT/; 1562$cached_env_img{$key} = q|<IMG 1563 WIDTH="11" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1564 SRC="|."$dir".q|img5.gif" 1565 ALT="$_2$">|; 1566 1567$key = q/psi;MSF=1.6;AAT/; 1568$cached_env_img{$key} = q|<IMG 1569 WIDTH="15" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1570 SRC="|."$dir".q|img231.gif" 1571 ALT="$\psi$">|; 1572 1573$key = q/LiH^+;MSF=1.6;AAT/; 1574$cached_env_img{$key} = q|<IMG 1575 WIDTH="45" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1576 SRC="|."$dir".q|img30.gif" 1577 ALT="$LiH^+$">|; 1578 1579$key = q/dist2;MSF=1.6;AAT/; 1580$cached_env_img{$key} = q|<IMG 1581 WIDTH="39" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1582 SRC="|."$dir".q|img206.gif" 1583 ALT="$dist2$">|; 1584 1585$key = q/1s^22s^22p^6;MSF=1.6;AAT/; 1586$cached_env_img{$key} = q|<IMG 1587 WIDTH="72" HEIGHT="33" ALIGN="MIDDLE" BORDER="0" 1588 SRC="|."$dir".q|img270.gif" 1589 ALT="$1s^2 2s^2 2p^6$">|; 1590 1591$key = q/r_{{rm{RMS}=0.836*A^{1slash3}+0.57;MSF=1.6;AAT/; 1592$cached_env_img{$key} = q|<IMG 1593 WIDTH="192" HEIGHT="36" ALIGN="MIDDLE" BORDER="0" 1594 SRC="|."$dir".q|img37.gif" 1595 ALT="$r_{\rm RMS} = 0.836*A^{1/3}+0.57$">|; 1596 1597$key = q/i;MSF=1.6;AAT/; 1598$cached_env_img{$key} = q|<IMG 1599 WIDTH="10" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1600 SRC="|."$dir".q|img164.gif" 1601 ALT="$i$">|; 1602 1603$key = q/^{-1};MSF=1.6;AAT/; 1604$cached_env_img{$key} = q|<IMG 1605 WIDTH="21" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1606 SRC="|."$dir".q|img209.gif" 1607 ALT="$^{-1}$">|; 1608 1609$key = q/E_{CI+PT}(T=0.0001)=-76.274073;MSF=1.6;AAT/; 1610$cached_env_img{$key} = q|<IMG 1611 WIDTH="253" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1612 SRC="|."$dir".q|img155.gif" 1613 ALT="$E_{CI+PT}(T=0.0001) = -76.274073$">|; 1614 1615$key = q/displaystyleKE({psi_{i,sigma}(vec{r})});MSF=1.6;AAT/; 1616$cached_env_img{$key} = q|<IMG 1617 WIDTH="107" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1618 SRC="|."$dir".q|img279.gif" 1619 ALT="$\displaystyle KE(\{\psi_{i,\sigma}(\vec{r})\})$">|; 1620 1621$key = q/equiv;MSF=1.6;AAT/; 1622$cached_env_img{$key} = q|<IMG 1623 WIDTH="16" HEIGHT="13" ALIGN="BOTTOM" BORDER="0" 1624 SRC="|."$dir".q|img263.gif" 1625 ALT="$\equiv$">|; 1626 1627$key = q/nm;MSF=1.6;AAT/; 1628$cached_env_img{$key} = q|<IMG 1629 WIDTH="28" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 1630 SRC="|."$dir".q|img195.gif" 1631 ALT="$nm$">|; 1632 1633$key = q/frac{MIN(left|vec{a_i}right|)}{pi},i=1,2,3;MSF=1.6;AAT/; 1634$cached_env_img{$key} = q|<IMG 1635 WIDTH="140" HEIGHT="40" ALIGN="MIDDLE" BORDER="0" 1636 SRC="|."$dir".q|img260.gif" 1637 ALT="$\frac{MIN(\left\vert \vec{a_i} \right\vert)}{\pi}, i=1,2,3$">|; 1638 1639$key = q/sigmacdot{{bf{p}slash2mc;MSF=1.6;AAT/; 1640$cached_env_img{$key} = q|<IMG 1641 WIDTH="72" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1642 SRC="|."$dir".q|img85.gif" 1643 ALT="$\sigma\cdot{\bf p}/2mc$">|; 1644 1645$key = q/x;MSF=1.6;AAT/; 1646$cached_env_img{$key} = q|<IMG 1647 WIDTH="13" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 1648 SRC="|."$dir".q|img55.gif" 1649 ALT="$x$">|; 1650 1651$key = q/h;MSF=1.6;AAT/; 1652$cached_env_img{$key} = q|<IMG 1653 WIDTH="13" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1654 SRC="|."$dir".q|img59.gif" 1655 ALT="$h$">|; 1656 1657$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineDeck&Format&DescriptionI-2-5&i5&numberofimproperdihedralsinthesegmenthlinetabular*{{{center{{table};AAT/; 1658$cached_env_img{$key} = q|<IMG 1659 WIDTH="680" HEIGHT="235" BORDER="0" 1660 SRC="|."$dir".q|img247.gif" 1661 ALT="\begin{table}\begin{center} 1662\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 1663\hline\hlin... 1664...mproper dihedrals in the segment\\\\ 1665\hline 1666\end{tabular*}\end{center}\end{table}">|; 1667 1668$key = q/<batchisize><batchjsize>{vir}^2;MSF=1.6;AAT/; 1669$cached_env_img{$key} = q|<IMG 1670 WIDTH="248" HEIGHT="35" ALIGN="MIDDLE" BORDER="0" 1671 SRC="|."$dir".q|img141.gif" 1672 ALT="$<batch isize> 1673<batch jsize> {vir}^2$">|; 1674 1675$key = q/A^{-};MSF=1.6;AAT/; 1676$cached_env_img{$key} = q|<IMG 1677 WIDTH="27" HEIGHT="16" ALIGN="BOTTOM" BORDER="0" 1678 SRC="|."$dir".q|img189.gif" 1679 ALT="$A^{ -}$">|; 1680 1681$key = q/fguide;MSF=1.6;AAT/; 1682$cached_env_img{$key} = q|<IMG 1683 WIDTH="52" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1684 SRC="|."$dir".q|img212.gif" 1685 ALT="$fguide$">|; 1686 1687$key = q/_2^{2+};MSF=1.6;AAT/; 1688$cached_env_img{$key} = q|<IMG 1689 WIDTH="21" HEIGHT="35" ALIGN="MIDDLE" BORDER="0" 1690 SRC="|."$dir".q|img79.gif" 1691 ALT="$_2^{2+}$">|; 1692 1693$key = q/-2;MSF=1.6;AAT/; 1694$cached_env_img{$key} = q|<IMG 1695 WIDTH="24" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1696 SRC="|."$dir".q|img278.gif" 1697 ALT="$-2$">|; 1698 1699$key = q/1x10^{-8};MSF=1.6;AAT/; 1700$cached_env_img{$key} = q|<IMG 1701 WIDTH="54" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1702 SRC="|."$dir".q|img117.gif" 1703 ALT="$1x10^{-8}$">|; 1704 1705$key = q/displaystylerho_{semicore}(r)=left{array{{ll}rho_{core}<col_mark><mbox_mark>{if{4+c_5r^5+c_6r^6<col_mark><mbox_mark>{if{r<r_{semicore}{}array{right.;MSF=1.6;AAT/; 1706$cached_env_img{$key} = q|<IMG 1707 WIDTH="463" HEIGHT="54" ALIGN="MIDDLE" BORDER="0" 1708 SRC="|."$dir".q|img276.gif" 1709 ALT="$\displaystyle \rho_{semicore}(r) = \left\{ \begin{array}{ll} 1710\rho_{core} & \mbo... 1711...+ c_4 r^4 + c_5 r^5 + c_6 r^6 & \mbox{if $r < r_{semicore}$} 1712\end{array}\right.$">|; 1713 1714$key = q/factld;MSF=1.6;AAT/; 1715$cached_env_img{$key} = q|<IMG 1716 WIDTH="48" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1717 SRC="|."$dir".q|img219.gif" 1718 ALT="$factld$">|; 1719 1720$key = q/D_{2d};MSF=1.6;AAT/; 1721$cached_env_img{$key} = q|<IMG 1722 WIDTH="31" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1723 SRC="|."$dir".q|img22.gif" 1724 ALT="$D_{2d}$">|; 1725 1726$key = q/j;MSF=1.6;AAT/; 1727$cached_env_img{$key} = q|<IMG 1728 WIDTH="12" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1729 SRC="|."$dir".q|img66.gif" 1730 ALT="$j$">|; 1731 1732$key = q/idebug;MSF=1.6;AAT/; 1733$cached_env_img{$key} = q|<IMG 1734 WIDTH="49" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1735 SRC="|."$dir".q|img228.gif" 1736 ALT="$idebug$">|; 1737 1738$key = q/g;MSF=1.6;AAT/; 1739$cached_env_img{$key} = q|<IMG 1740 WIDTH="12" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1741 SRC="|."$dir".q|img170.gif" 1742 ALT="$g$">|; 1743 1744$key = q/d^5;MSF=1.6;AAT/; 1745$cached_env_img{$key} = q|<IMG 1746 WIDTH="20" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1747 SRC="|."$dir".q|img94.gif" 1748 ALT="$d^5$">|; 1749 1750$key = q/{displaymath}DeltaU^{{rm{NWChem}_{l}=frac{2}{2l+1}DeltaU_{l}{displaymath};MSF=1.6;AAT/; 1751$cached_env_img{$key} = q|<IMG 1752 WIDTH="175" HEIGHT="80" BORDER="0" 1753 SRC="|."$dir".q|img80.gif" 1754 ALT="\begin{displaymath} 1755\Delta U^{\rm NWChem}_{l} = \frac{2}{2l+1} \Delta U_{l} 1756\end{displaymath}">|; 1757 1758$key = q/OH+H_2;MSF=1.6;AAT/; 1759$cached_env_img{$key} = q|<IMG 1760 WIDTH="71" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1761 SRC="|."$dir".q|img335.gif" 1762 ALT="$OH + H_2$">|; 1763 1764$key = q/{eqnarraystar}E_{XC}approxfrac{1}{2}E^{{rm{HF}_X+frac{1}{2}E^{{rm{Slater}_{X}+frac{1}{2}E^{{rm{PW91LDA}_{C}{eqnarraystar};MSF=1.6;TAGS=R;AAT/; 1765$cached_env_img{$key} = q|<IMG 1766 WIDTH="290" HEIGHT="89" BORDER="0" 1767 SRC="|."$dir".q|img108.gif" 1768 ALT="\begin{eqnarray*} 1769E_{XC} \approx \frac{1}{2} E^{\rm HF}_X + \frac{1}{2} E^{\rm Slater}_{X} + \frac{1}{2} E^{\rm PW91LDA}_{C} 1770\end{eqnarray*}">|; 1771 1772$key = q/lambda;MSF=1.6;AAT/; 1773$cached_env_img{$key} = q|<IMG 1774 WIDTH="13" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1775 SRC="|."$dir".q|img185.gif" 1776 ALT="$\lambda$">|; 1777 1778$key = q/A_{ia,jb}=4delta_{ij}delta_{ab}(epsilon_a-epsilon_i);MSF=1.6;AAT/; 1779$cached_env_img{$key} = q|<IMG 1780 WIDTH="169" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1781 SRC="|."$dir".q|img105.gif" 1782 ALT="$A_{ia,jb} = 4 \delta_{ij} \delta_{ab} 1783(\epsilon_a - \epsilon_i)$">|; 1784 1785$key = q/LiH;MSF=1.6;AAT/; 1786$cached_env_img{$key} = q|<IMG 1787 WIDTH="35" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1788 SRC="|."$dir".q|img29.gif" 1789 ALT="$LiH$">|; 1790 1791$key = q/k;MSF=1.6;AAT/; 1792$cached_env_img{$key} = q|<IMG 1793 WIDTH="13" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1794 SRC="|."$dir".q|img162.gif" 1795 ALT="$k$">|; 1796 1797$key = q/_delta;MSF=1.6;AAT/; 1798$cached_env_img{$key} = q|<IMG 1799 WIDTH="11" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1800 SRC="|."$dir".q|img201.gif" 1801 ALT="$_\delta$">|; 1802 1803$key = q/I_h;MSF=1.6;AAT/; 1804$cached_env_img{$key} = q|<IMG 1805 WIDTH="19" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1806 SRC="|."$dir".q|img10.gif" 1807 ALT="$I_h$">|; 1808 1809$key = q/{eqnarraystar}E_{XC}&=&a_0E^{{rm{HF}_X+(1-a_0)E^{{rm{Slater}_{X}+a_XDeltaE^{{rm{LYP}_C&&{{rm{where}a_0&=&0.20,a_X=0.72,a_C=0.81{eqnarraystar};MSF=1.6;TAGS=R;AAT/; 1810$cached_env_img{$key} = q|<IMG 1811 WIDTH="615" HEIGHT="126" BORDER="0" 1812 SRC="|."$dir".q|img110.gif" 1813 ALT="\begin{eqnarray*} 1814E_{XC} &=& a_0 E^{\rm HF}_X + (1-a_0) E^{\rm Slater}_{X} +... 1815...\\\\ 1816& &{\rm where } \\\\ 1817a_0 &=& 0.20, a_X = 0.72, a_C = 0.81 1818\end{eqnarray*}">|; 1819 1820$key = q/S_{RP};MSF=1.6;AAT/; 1821$cached_env_img{$key} = q|<IMG 1822 WIDTH="34" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1823 SRC="|."$dir".q|img192.gif" 1824 ALT="$S_{RP}$">|; 1825 1826$key = q/10^{-11};MSF=1.6;AAT/; 1827$cached_env_img{$key} = q|<IMG 1828 WIDTH="44" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1829 SRC="|."$dir".q|img136.gif" 1830 ALT="$10^{-11}$">|; 1831 1832$key = q/{center}vbox{input{titlepage}}{center};AAT/; 1833$cached_env_img{$key} = q|<IMG 1834 WIDTH="531" HEIGHT="515" ALIGN="BOTTOM" BORDER="0" 1835 SRC="|."$dir".q|img26.gif" 1836 ALT="\begin{center}\vbox{\input{titlepage} 1837}\end{center}">|; 1838 1839$key = q/dist1;MSF=1.6;AAT/; 1840$cached_env_img{$key} = q|<IMG 1841 WIDTH="39" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1842 SRC="|."$dir".q|img205.gif" 1843 ALT="$dist1$">|; 1844 1845$key = q/He^{+};MSF=1.6;AAT/; 1846$cached_env_img{$key} = q|<IMG 1847 WIDTH="37" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1848 SRC="|."$dir".q|img194.gif" 1849 ALT="$He^{ +}$">|; 1850 1851$key = q/phi;MSF=1.6;AAT/; 1852$cached_env_img{$key} = q|<IMG 1853 WIDTH="14" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1854 SRC="|."$dir".q|img230.gif" 1855 ALT="$\phi$">|; 1856 1857$key = q/l;MSF=1.6;AAT/; 1858$cached_env_img{$key} = q|<IMG 1859 WIDTH="9" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 1860 SRC="|."$dir".q|img65.gif" 1861 ALT="$l$">|; 1862 1863$key = q/(SS|SS);MSF=1.6;AAT/; 1864$cached_env_img{$key} = q|<IMG 1865 WIDTH="64" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1866 SRC="|."$dir".q|img88.gif" 1867 ALT="$(SS\vert SS)$">|; 1868 1869$key = q/rtag;MSF=1.6;AAT/; 1870$cached_env_img{$key} = q|<IMG 1871 WIDTH="34" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1872 SRC="|."$dir".q|img243.gif" 1873 ALT="$rtag$">|; 1874 1875$key = q/C_{4v};MSF=1.6;AAT/; 1876$cached_env_img{$key} = q|<IMG 1877 WIDTH="29" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1878 SRC="|."$dir".q|img19.gif" 1879 ALT="$C_{4v}$">|; 1880 1881$key = q/sp;MSF=1.6;AAT/; 1882$cached_env_img{$key} = q|<IMG 1883 WIDTH="20" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1884 SRC="|."$dir".q|img60.gif" 1885 ALT="$sp$">|; 1886 1887$key = q/{figure}{centering{{psfig{figure=zmat3.eps,angle=270,width=6in}{{{{figure};FSF=1.6;AAT/; 1888$cached_env_img{$key} = q|<IMG 1889 WIDTH="686" HEIGHT="383" BORDER="0" 1890 SRC="|."$dir".q|img46.gif" 1891 ALT="\begin{figure}\centering\psfig{figure=zmat3.eps,angle=270,width=6in}\end{figure}">|; 1892 1893$key = q/E_{CI}=-76.228419;MSF=1.6;AAT/; 1894$cached_env_img{$key} = q|<IMG 1895 WIDTH="135" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1896 SRC="|."$dir".q|img152.gif" 1897 ALT="$E_{CI} = -76.228419$">|; 1898 1899$key = q/r_0;MSF=1.6;AAT/; 1900$cached_env_img{$key} = q|<IMG 1901 WIDTH="18" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1902 SRC="|."$dir".q|img163.gif" 1903 ALT="$r_0$">|; 1904 1905$key = q/10^{-8};MSF=1.6;AAT/; 1906$cached_env_img{$key} = q|<IMG 1907 WIDTH="37" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 1908 SRC="|."$dir".q|img99.gif" 1909 ALT="$10^{-8}$">|; 1910 1911$key = q/A_{lk};MSF=1.6;AAT/; 1912$cached_env_img{$key} = q|<IMG 1913 WIDTH="28" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1914 SRC="|."$dir".q|img74.gif" 1915 ALT="$A_{lk}$">|; 1916 1917$key = q/displaystyleP_{electron};MSF=1.6;AAT/; 1918$cached_env_img{$key} = q|<IMG 1919 WIDTH="62" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1920 SRC="|."$dir".q|img323.gif" 1921 ALT="$\displaystyle P_{electron}$">|; 1922 1923$key = q/R-CH_3;MSF=1.6;AAT/; 1924$cached_env_img{$key} = q|<IMG 1925 WIDTH="69" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1926 SRC="|."$dir".q|img178.gif" 1927 ALT="$R-CH_3$">|; 1928 1929$key = q/sigma_h;MSF=1.6;AAT/; 1930$cached_env_img{$key} = q|<IMG 1931 WIDTH="21" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1932 SRC="|."$dir".q|img338.gif" 1933 ALT="$\sigma_h$">|; 1934 1935$key = q/widehat{ijk};MSF=1.6;AAT/; 1936$cached_env_img{$key} = q|<IMG 1937 WIDTH="26" HEIGHT="40" ALIGN="MIDDLE" BORDER="0" 1938 SRC="|."$dir".q|img54.gif" 1939 ALT="$\widehat{ijk}$">|; 1940 1941$key = q/DeltaU_{l};MSF=1.6;AAT/; 1942$cached_env_img{$key} = q|<IMG 1943 WIDTH="33" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1944 SRC="|."$dir".q|img81.gif" 1945 ALT="$\Delta U_{l}$">|; 1946 1947$key = q/T_{ion};MSF=1.6;AAT/; 1948$cached_env_img{$key} = q|<IMG 1949 WIDTH="33" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1950 SRC="|."$dir".q|img267.gif" 1951 ALT="$T_{ion}$">|; 1952 1953$key = q/N;MSF=1.6;AAT/; 1954$cached_env_img{$key} = q|<IMG 1955 WIDTH="19" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 1956 SRC="|."$dir".q|img102.gif" 1957 ALT="$N$">|; 1958 1959$key = q/textstyleleftarrow;MSF=1.6;AAT/; 1960$cached_env_img{$key} = q|<IMG 1961 WIDTH="20" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1962 SRC="|."$dir".q|img294.gif" 1963 ALT="$\textstyle \leftarrow$">|; 1964 1965$key = q/R=CH_3;MSF=1.6;AAT/; 1966$cached_env_img{$key} = q|<IMG 1967 WIDTH="70" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1968 SRC="|."$dir".q|img176.gif" 1969 ALT="$R=CH_3$">|; 1970 1971$key = q/D_{2h};MSF=1.6;AAT/; 1972$cached_env_img{$key} = q|<IMG 1973 WIDTH="32" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 1974 SRC="|."$dir".q|img8.gif" 1975 ALT="$D_{2h}$">|; 1976 1977$key = q/igroup;MSF=1.6;AAT/; 1978$cached_env_img{$key} = q|<IMG 1979 WIDTH="50" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 1980 SRC="|."$dir".q|img232.gif" 1981 ALT="$igroup$">|; 1982 1983$key = q/beta=widehat{Cik};MSF=1.6;AAT/; 1984$cached_env_img{$key} = q|<IMG 1985 WIDTH="62" HEIGHT="40" ALIGN="MIDDLE" BORDER="0" 1986 SRC="|."$dir".q|img50.gif" 1987 ALT="$\beta = \widehat{Cik}$">|; 1988 1989$key = q/displaystylefrac{deltaE}{deltapsi_{i,sigma}^{*}};MSF=1.6;AAT/; 1990$cached_env_img{$key} = q|<IMG 1991 WIDTH="43" HEIGHT="51" ALIGN="MIDDLE" BORDER="0" 1992 SRC="|."$dir".q|img299.gif" 1993 ALT="$\displaystyle \frac{\delta E}{\delta \psi_{i,\sigma}^{*}}$">|; 1994 1995$key = q/E_{CI+PT}(T=0.00001)=-76.276478;MSF=1.6;AAT/; 1996$cached_env_img{$key} = q|<IMG 1997 WIDTH="261" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 1998 SRC="|."$dir".q|img159.gif" 1999 ALT="$E_{CI+PT}(T=0.00001) = -76.276478$">|; 2000 2001$key = q/2slash{l};MSF=1.6;AAT/; 2002$cached_env_img{$key} = q|<IMG 2003 WIDTH="25" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 2004 SRC="|."$dir".q|img84.gif" 2005 ALT="$2/{l}$">|; 2006 2007$key = q/CH_3-CH_2;MSF=1.6;AAT/; 2008$cached_env_img{$key} = q|<IMG 2009 WIDTH="89" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2010 SRC="|."$dir".q|img180.gif" 2011 ALT="$CH_3-CH_2$">|; 2012 2013$key = q/{<batchsize>}times{vir}times{fit};MSF=1.6;AAT/; 2014$cached_env_img{$key} = q|<IMG 2015 WIDTH="184" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2016 SRC="|."$dir".q|img138.gif" 2017 ALT="${<batch size>}\times {vir} \times {fit}$">|; 2018 2019$key = q/psi_{i,sigma}^{t+Deltat};MSF=1.6;AAT/; 2020$cached_env_img{$key} = q|<IMG 2021 WIDTH="46" HEIGHT="36" ALIGN="MIDDLE" BORDER="0" 2022 SRC="|."$dir".q|img307.gif" 2023 ALT="$\psi_{i,\sigma}^{t+\Delta t}$">|; 2024 2025$key = q/alpha^4;MSF=1.6;AAT/; 2026$cached_env_img{$key} = q|<IMG 2027 WIDTH="21" HEIGHT="17" ALIGN="BOTTOM" BORDER="0" 2028 SRC="|."$dir".q|img89.gif" 2029 ALT="$\alpha^4$">|; 2030 2031$key = q/displaystyle+sum_{ij,sigma}Lambda_{ij,sigma}left(intdvec{r}psi_{i,sigma}^{*}(vec{r})psi_{j,sigma}(vec{r})-delta_{ij,sigma}right);MSF=1.6;AAT/; 2032$cached_env_img{$key} = q|<IMG 2033 WIDTH="288" HEIGHT="54" ALIGN="MIDDLE" BORDER="0" 2034 SRC="|."$dir".q|img284.gif" 2035 ALT="$\displaystyle +\sum_{ij,\sigma} \Lambda_{ij,\sigma} \left( \int d\vec{r}\ 2036\psi_{i,\sigma}^{*}(\vec{r}) \psi_{j,\sigma}(\vec{r}) - \delta_{ij,\sigma} 2037\right)$">|; 2038 2039$key = q/B_{lk};MSF=1.6;AAT/; 2040$cached_env_img{$key} = q|<IMG 2041 WIDTH="28" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2042 SRC="|."$dir".q|img76.gif" 2043 ALT="$B_{lk}$">|; 2044 2045$key = q/s>0;MSF=1.6;AAT/; 2046$cached_env_img{$key} = q|<IMG 2047 WIDTH="41" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 2048 SRC="|."$dir".q|img337.gif" 2049 ALT="$s > 0$">|; 2050 2051$key = q/displaystyle2psi_{i,sigma}^{t}-psi_{i,sigma}^{t-Deltat}+frac{(Deltat)^2}{mu}lefttapsi_{i,sigma}^{*}}+sum_{j}psi_{j,sigma}Lambda_{ji,sigma}right]_{t};MSF=1.6;AAT/; 2052$cached_env_img{$key} = q|<IMG 2053 WIDTH="337" HEIGHT="73" ALIGN="MIDDLE" BORDER="0" 2054 SRC="|."$dir".q|img295.gif" 2055 ALT="$\displaystyle 2 \psi_{i,\sigma}^{t} - \psi_{i,\sigma}^{t-\Delta t} 2056+ \frac{(\De... 2057...\psi_{i,\sigma}^{*}} 2058+ \sum_{j} \psi_{j,\sigma} \Lambda_{ji,\sigma} 2059\right]_{t}$">|; 2060 2061$key = q/atom2;MSF=1.6;AAT/; 2062$cached_env_img{$key} = q|<IMG 2063 WIDTH="48" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 2064 SRC="|."$dir".q|img203.gif" 2065 ALT="$atom2$">|; 2066 2067$key = q/0.001au;MSF=1.6;AAT/; 2068$cached_env_img{$key} = q|<IMG 2069 WIDTH="58" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 2070 SRC="|."$dir".q|img197.gif" 2071 ALT="$0.001 au$">|; 2072 2073$key = q/E_{CI}=-76.041983;MSF=1.6;AAT/; 2074$cached_env_img{$key} = q|<IMG 2075 WIDTH="135" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2076 SRC="|."$dir".q|img146.gif" 2077 ALT="$E_{CI} = -76.041983$">|; 2078 2079$key = q/+;MSF=1.6;AAT/; 2080$cached_env_img{$key} = q|<IMG 2081 WIDTH="16" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 2082 SRC="|."$dir".q|img227.gif" 2083 ALT="$+$">|; 2084 2085$key = q/dist3;MSF=1.6;AAT/; 2086$cached_env_img{$key} = q|<IMG 2087 WIDTH="39" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 2088 SRC="|."$dir".q|img208.gif" 2089 ALT="$dist3$">|; 2090 2091$key = q/N_{angular};MSF=1.6;AAT/; 2092$cached_env_img{$key} = q|<IMG 2093 WIDTH="64" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2094 SRC="|."$dir".q|img119.gif" 2095 ALT="$N_{angular}$">|; 2096 2097$key = q/rval;MSF=1.6;AAT/; 2098$cached_env_img{$key} = q|<IMG 2099 WIDTH="34" HEIGHT="15" ALIGN="BOTTOM" BORDER="0" 2100 SRC="|."$dir".q|img246.gif" 2101 ALT="$rval$">|; 2102 2103$key = q/displaystylesum_{i,sigma}^{occ}intdvec{r}muleft|dot{psi}_{i,sigma}(vec{r})right||^2-Eleft[left{psi_{i,sigma}(vec{r})right},left{vec{R}_Iright}right];MSF=1.6;AAT/; 2104$cached_env_img{$key} = q|<IMG 2105 WIDTH="432" HEIGHT="60" ALIGN="MIDDLE" BORDER="0" 2106 SRC="|."$dir".q|img283.gif" 2107 ALT="$\displaystyle \sum_{i,\sigma}^{occ} \int d\vec{r} \mu \left\vert 2108\dot{\psi}_{i... 2109...eft[ \left\{ \psi_{i,\sigma}(\vec{r})\right\},\left\{\vec{R}_I \right\} \right]$">|; 2110 2111$key = q/2H_2+C_2H_4rightarrow2CH_4;MSF=1.6;AAT/; 2112$cached_env_img{$key} = q|<IMG 2113 WIDTH="156" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2114 SRC="|."$dir".q|img332.gif" 2115 ALT="$2H_2 + C_2H_4 \rightarrow 2CH_4$">|; 2116 2117$key = q/E_{CI}=-76.259285;MSF=1.6;AAT/; 2118$cached_env_img{$key} = q|<IMG 2119 WIDTH="135" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2120 SRC="|."$dir".q|img156.gif" 2121 ALT="$E_{CI} = -76.259285$">|; 2122 2123$key = q/E_{CI}(T=0.0001)=-76.2300544;MSF=1.6;AAT/; 2124$cached_env_img{$key} = q|<IMG 2125 WIDTH="232" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 2126 SRC="|."$dir".q|img154.gif" 2127 ALT="$E_{CI}(T=0.0001) = -76.2300544$">|; 2128 2129$key = q/C_6;MSF=1.6;AAT/; 2130$cached_env_img{$key} = q|<IMG 2131 WIDTH="23" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2132 SRC="|."$dir".q|img346.gif" 2133 ALT="$C_6$">|; 2134 2135$key = q/textstyleequiv;MSF=1.6;AAT/; 2136$cached_env_img{$key} = q|<IMG 2137 WIDTH="16" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 2138 SRC="|."$dir".q|img305.gif" 2139 ALT="$\textstyle \equiv$">|; 2140 2141$key = q/jatag;MSF=1.6;AAT/; 2142$cached_env_img{$key} = q|<IMG 2143 WIDTH="42" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 2144 SRC="|."$dir".q|img245.gif" 2145 ALT="$jatag$">|; 2146 2147$key = q/D_{6h};MSF=1.6;AAT/; 2148$cached_env_img{$key} = q|<IMG 2149 WIDTH="32" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2150 SRC="|."$dir".q|img15.gif" 2151 ALT="$D_{6h}$">|; 2152 2153$key = q/0.1;MSF=1.6;AAT/; 2154$cached_env_img{$key} = q|<IMG 2155 WIDTH="24" HEIGHT="14" ALIGN="BOTTOM" BORDER="0" 2156 SRC="|."$dir".q|img145.gif" 2157 ALT="$0.1$">|; 2158 2159$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineDeck&Format&Description&angleforceconstantinkJmol{^{-1}{,set3hlinetabular*{{{center{{table};MSF=1.6;AAT/; 2160$cached_env_img{$key} = q|<IMG 2161 WIDTH="680" HEIGHT="330" BORDER="0" 2162 SRC="|."$dir".q|img250.gif" 2163 ALT="\begin{table}\begin{center} 2164\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 2165\hline\hlin... 2166...onstant in kJ mol$^{-1}$, set 3 \\\\ 2167\hline 2168\end{tabular*}\end{center}\end{table}">|; 2169 2170$key = q/iatag;MSF=1.6;AAT/; 2171$cached_env_img{$key} = q|<IMG 2172 WIDTH="40" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 2173 SRC="|."$dir".q|img244.gif" 2174 ALT="$iatag$">|; 2175 2176$key = q/K^{+}(H_2O);MSF=1.6;AAT/; 2177$cached_env_img{$key} = q|<IMG 2178 WIDTH="75" HEIGHT="33" ALIGN="MIDDLE" BORDER="0" 2179 SRC="|."$dir".q|img168.gif" 2180 ALT="$K^{+}(H_2O)$">|; 2181 2182$key = q/displaystyle-frac{deltaE}{deltapsi_{i,sigma}^{*}left(vec{r},tright)}+sumlimits_jLambda_{ij,sigma}psi_{j,sigma}left(vec{r},tright);MSF=1.6;AAT/; 2183$cached_env_img{$key} = q|<IMG 2184 WIDTH="232" HEIGHT="52" ALIGN="MIDDLE" BORDER="0" 2185 SRC="|."$dir".q|img288.gif" 2186 ALT="$\displaystyle -\frac{\delta E}{\delta \psi_{i,\sigma }^{*} 2187\left( \vec{r},t \ri... 2188... } + \sum\limits_j \Lambda_{ij,\sigma} 2189\psi_{j,\sigma} \left( \vec{r},t \right)$">|; 2190 2191$key = q/forc1;MSF=1.6;AAT/; 2192$cached_env_img{$key} = q|<IMG 2193 WIDTH="44" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2194 SRC="|."$dir".q|img204.gif" 2195 ALT="$forc1$">|; 2196 2197$key = q/tguide;MSF=1.6;AAT/; 2198$cached_env_img{$key} = q|<IMG 2199 WIDTH="48" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2200 SRC="|."$dir".q|img215.gif" 2201 ALT="$tguide$">|; 2202 2203$key = q/Rh(CO)_2Cp;MSF=1.6;AAT/; 2204$cached_env_img{$key} = q|<IMG 2205 WIDTH="91" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 2206 SRC="|."$dir".q|img182.gif" 2207 ALT="$Rh(CO)_2Cp$">|; 2208 2209$key = q/t_{wall};MSF=1.6;AAT/; 2210$cached_env_img{$key} = q|<IMG 2211 WIDTH="35" HEIGHT="28" ALIGN="MIDDLE" BORDER="0" 2212 SRC="|."$dir".q|img224.gif" 2213 ALT="$t_{wall}$">|; 2214 2215$key = q/He_2;MSF=1.6;AAT/; 2216$cached_env_img{$key} = q|<IMG 2217 WIDTH="33" HEIGHT="29" ALIGN="MIDDLE" BORDER="0" 2218 SRC="|."$dir".q|img333.gif" 2219 ALT="$He_2$">|; 2220 2221$key = q/{table}center{tabular*{{150mm}{p{15mm}p{12mm}l}hlinehlineDeck&Format&DescriptionhedralforceconstantinkJmol{^{-1}{,set3hlinetabular*{{{center{{table};MSF=1.6;AAT/; 2222$cached_env_img{$key} = q|<IMG 2223 WIDTH="680" HEIGHT="407" BORDER="0" 2224 SRC="|."$dir".q|img251.gif" 2225 ALT="\begin{table}\begin{center} 2226\begin{tabular*}{150mm}{p{15mm}p{12mm}l} 2227\hline\hlin... 2228...onstant in kJ mol$^{-1}$, set 3 \\\\ 2229\hline 2230\end{tabular*}\end{center}\end{table}">|; 2231 2232$key = q/{eqnarraystar}E_{XC}&=&a_0E^{{rm{HF}_X+(1-a_0)E^{{rm{Slater}_{X}+a_XDeltaE^{{rm{w91}_C&&{{rm{where}a_0&=&0.20,a_X=0.72,a_C=0.81{eqnarraystar};MSF=1.6;TAGS=R;AAT/; 2233$cached_env_img{$key} = q|<IMG 2234 WIDTH="552" HEIGHT="126" BORDER="0" 2235 SRC="|."$dir".q|img109.gif" 2236 ALT="\begin{eqnarray*} 2237E_{XC} &=& a_0 E^{\rm HF}_X + (1-a_0) E^{\rm Slater}_{X} +... 2238...\\\\ 2239& &{\rm where } \\\\ 2240a_0 &=& 0.20, a_X = 0.72, a_C = 0.81 2241\end{eqnarray*}">|; 2242 2243$key = q/-1slashr;MSF=1.6;AAT/; 2244$cached_env_img{$key} = q|<IMG 2245 WIDTH="40" HEIGHT="31" ALIGN="MIDDLE" BORDER="0" 2246 SRC="|."$dir".q|img111.gif" 2247 ALT="$-1/r$">|; 2248 22491; 2250 2251