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Citation: Jin Bei-Yan, Liu Cheng-Bu, Hu Hai-Quan, Sun Jia-Zhong. The Generalizations of n-Electron Wavefunctions with Two Kinds of Geminals and Their Applications[J]. Acta Physico-Chimica Sinica, ;1990, 6(04): 456-464. doi: 10.3866/PKU.WHXB19900413 shu

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

1.
Institute of Theoretical Chemistry, Jilin University

Received Date: 4 August 1989
Available Online: 15 August 1990

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.
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