高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (5): 648.
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胡海泉, 刘成卜, 金北雁, 孙家锺
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Hu Hai-quan, Liu Cheng-bu, Jin Bei-yan, Sun Jia-zhong
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摘要： 讨论了具有辛群对称性的一类价激发n电子波函数Vs+1)|0>的性质,它们对闭壳层和开壳层体系均适用.用此类函数计算了Li2,LiH2-和CH3+,结果表明这类函数能较好地描述电子相关作用,并且变分得到的轨道都是自然轨道。
关键词: 辛群对称性, 价激发, 自然轨道, 电子相关
Abstract: The properties of valence shell excitation n-electron wavefunctions with symplectic symme-tries have been discussed. This kind of wave-functions is suitable for both closed-shell and open-shell systems. As illustrations, the ground states of Li2, LiH2- and CH3+ are calculated. The calculated results show that this kind of wavefunctions is capable of describing electron correlations, and the orbitals obtained from the calculation are all natural orbitals.
Key words: Symplectic symmetry, Valence shell excitation, Natural orbital, Electron correlation
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胡海泉, 刘成卜, 金北雁, 孙家锺. 具有辛群对称性的一类价激发n电子波函数的性质和应用. 高等学校化学学报, 1991, 12(5): 648.
Hu Hai-quan, Liu Cheng-bu, Jin Bei-yan, Sun Jia-zhong . The Properties and Applications of Valence Shell Excitation n-Electron Wavefunctions with Symplectic Symmetries. Chem. J. Chinese Universities, 1991, 12(5): 648.
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http://www.cjcu.jlu.edu.cn/CN/Y1991/V12/I5/648
Vs+1)|0>的性质,它们对闭壳层和开壳层体系均适用.用此类函数计算了Li2,LiH2-和CH3+,结果表明这类函数能较好地描述电子相关作用,并且变分得到的轨道都是自然轨道。
