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jeanwsr merged 1 commit into from
Oct 14, 2023
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Appendix:D #36

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33 changes: 32 additions & 1 deletion Chaps/AppendixD.tex
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@@ -1 +1,32 @@
\chapter{$\hd$的分子积分作为键长的函数}
\chapter{$\hd$的分子积分作为键长的函数}
\label{appendix:d}
所有的物理量都使用原子单位。这些积分是由正文\autoref{sec:3.5.2}中所述，
使用极小基组$STO-3G$在Slater指数$\zeta=1.24$下计算得到的。
\begin{table}[h!]
\centering
\begin{tabular}{lllllll}
\hline
$\bm{R}$ & $\varepsilon_1 $& $\varepsilon_2 $
& $J_{11}$ & $J_{12}$& $J_{22}$& $K_{12}$
\\ \hline
0.6&$-0.7927$&1.3327&0.7469&0.7392&0.7817&0.1614
\\0.8&$-0.7321$&1.1233&0.7330&0.7212&0.7607&0.1655
\\1.0&$-0.6758$&0.9418&0.7144&0.7019&0.7388&0.1702
\\1.2&$-0.6245$&0.7919&0.6947&0.6824&0.7176&0.1755
\\1.4&$-0.5782$&0.6703&0.6746&0.6636&0.6975&0.1813
\\1.6&$-0.5368$&0.5715&0.6545&0.6457&0.6786&0.1874
\\1.8&$-0.4998$&0.4898&0.6349&0.6289&0.6608&0.1938
\\2.0&$-0.4665$&0.4209&0.6162&0.6131&0.6439&0.2005
\\2.5&$-0.3954$&0.2889&0.5751&0.5789&0.6057&0.2179
\\3.0&$-0.3377$&0.1981&0.5432&0.5512&0.5734&0.2351
\\4.0&$-0.2542$&0.0916&0.5026&0.5121&0.5259&0.2651
\\5.0&$-0.2028$&0.0387&0.4808&0.4873&0.4947&0.2877
\\7.5&$-0.1478$&$-0.0114$&0.4533&0.4540&0.4547&0.3206
\\10.0&$-0.1293$&$-0.0292$&0.4373&0.4373&0.4373&0.3373
\\20.0&$-0.1043$&$-0.0543$&0.4123&0.4123&0.4123&0.3623
\\100.0&$-0.0843$&$-0.0743$&0.3923&0.3923&0.3923&0.3823
\\$\infty$&$-0.0793$&$-0.0793$&0.3873&0.3873&0.3873&0.3873
\\ \hline
\end{tabular}
\label{tD.1}
\end{table}
1 change: 1 addition & 0 deletions Chaps/Chap3.tex
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Expand Up @@ -2544,6 +2544,7 @@ \subsection{$1s$极小基：STO-3G}
\end{align}
这就是后面计算中用到的$\mathrm{H}$的基函数
\subsection{STO-3G下的H$_2$}
\label{sec:3.5.2}
2.2.5解中曾介绍了\phrase{极小基 $\hd$}模型, 它只有一个占据分子轨道一个虚分子轨道.
有了上一小节对STO-3G基组的描述, 现在就可以来介绍$\hd$的\emph{从头}\hft 计算.
这个模型很简单, 但是由此出发可以直接扩展到更大的基组, 此处我们要介绍的\hft 理论基本上与基组实际大小无关.
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2 changes: 1 addition & 1 deletion Chaps/progess.tex
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Expand Up @@ -59,6 +59,6 @@ \chapter*{进度表}
\item[\CheckedBox] 附录A
\item[\Square] 附录B
\item[\Square] 附录C
\item[\Square] 附录D
\item[\CheckedBox] 附录D
\end{itemize}
\end{itemize}
2 changes: 1 addition & 1 deletion NOTICE
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Expand Up @@ -5,7 +5,7 @@ Shirong Wang @hebrewsnabla: chap 4.5, various fixes, github actions
@shenyi97: chap 3.6.2, various fixes
@AllanChain: various fixes
@PramSin: fixes in chap 1, improvement of autoref
Mengyuan Wu @SeptemberMy: appendix A, various fixes
Mengyuan Wu @SeptemberMy: appendix A,D, various fixes
@maki49: chap 3.8, 4.2, 5.2, various fixes
@Usu171: fixes in chap 1, 2