物理化学学报 >> 1990, Vol. 6 >> Issue (04): 456-464.doi: 10.3866/PKU.WHXB19900413

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两类双粒子函数建造的n电子波函数的扩展及其应用

金北雁; 刘成卜; 胡海泉; 孙家钟   

  1. 吉林大学理论化学研究所
  • 收稿日期:1989-08-04 修回日期:1989-11-30 发布日期:1990-08-15
  • 通讯作者: 刘成卜

The Generalizations of n-Electron Wavefunctions with Two Kinds of Geminals and Their Applications

Jin Bei-Yan; Liu Cheng-Bu; Hu Hai-Quan; Sun Jia-Zhong   

  1. Institute of Theoretical Chemistry, Jilin University
  • Received:1989-08-04 Revised:1989-11-30 Published:1990-08-15
  • Contact: Liu Cheng-Bu

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摘要： 讨论了具有辛群对称性的一类n电子波函数Ψ_(n, s_1, s_2)=NQ_+~s1(ξ) multiply from t=1 to 2 a_t~+_(a_t)G~+(ξ, r, v_(r+1)|0>的性质. 这类函数是两类双粒子函数建造的n电子波函数的扩展. 它们既适用于闭壳层, 也适用于开壳层体系. 用此类函数计算了Li_2、LiH-_2、CH+_3、OH~-等体系. 结果表明, 这类函数能较好地描述电子和关作用。

Abstract: The properties of the n-electron wavefunctions Ψ_(n, s_1, s_2)=NQ_+~s1(ξ) multiply from t=1 to 2 a_t~+_(a_t)G~+(ξ, r, v_(r+1)|0> with symplectic symmetries have been discussed. This kind of wavefunctions is ageneralization of n-electron wavefunctions with two kinds of geminals, and they are suitable for both closed-shell and open-shell systems . As illustrations, the ground states of Li_2, LiH_2~-, CH_3~+ and OH~- are calculated. The calculated results show that this kind of wavefunctions is capable of describing the electron correlations.