| 酉群组态相互作用方法及其应用 |
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| 引用本文： | 高志明,李志儒.酉群组态相互作用方法及其应用[J].高等学校化学学报,1991,12(1):111-113. |
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| 作者姓名： | 高志明 李志儒 |
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| 作者单位： | 吉林大学化学系 130023
(高志明，李志儒)，吉林大学化学系 130023(封继康) |
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| 摘 要： | 在处理电子激发、反应途径(势能面)和分子解离等问题时,必须考虑电子相关能,组态相互作用是考虑电子相关作用的常规方法。为处理涉及电子相关的分子体系问题,本文将UGCI方法与自行改编后的限制性CNDO程序连接,形成CNDO-UGCI程序。该程序对苯及吡啶等体系的计算结果很好,表明了该方法的可靠性,也表明UGCI方法的有效性。
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| 关 键 词： | 酉群 组态相互作用 CNDO－UGCI CI |
Unitary Group Configuration Interaction Method and its Application |
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| Gao Zhi-ming,Li Zhi-ru,Feng Ji-kang.Unitary Group Configuration Interaction Method and its Application[J].Chemical Research In Chinese Universities,1991,12(1):111-113. |
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| Authors: | Gao Zhi-ming Li Zhi-ru Feng Ji-kang |
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| Abstract: | This paper introduced Unitary Group Configuration Interaction (UGCI) method, which was programed by ourselves. At the same time, restricted CNDO program was complied. Then, these two programs were connected together for CNDO-UGCI calculations. Results of calculations illustrate that CNDO-UGCI program is true and UGCI method is very efficient. |
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| Keywords: | UGCI CNDO-UGCI GUGA CI |
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