两类双粒子函数建造的n电子波函数的扩展及其应用

THE GENERALIZATIONS OF n-ELECTRON WAVEFUNCTIONS WITH TWO KINDS OF GEMINALS AND THEIR APPLICATIONS

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)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。

The properties of the n-electron wavefunctionswith symplectic symmetrieshave been discussed. This kind of wavefunctions is ageneralization of n-electron wa-vefunctions with two kinds of geminals, and they are suitable for both closed-shelland 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 capableof describing the electron correlations.