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

The Properties and Applications of Valence Shell Excitation n-Electron Wavefunctions with Symplectic Symmetries

讨论了具有辛群对称性的一类价激发n电子波函数 ψ_(a,s_1,s_2)=N(multiply from t=s_1 to s_1+s_2-1)(a_1+(a_t))(multiply from k=s_1+s_2 to s_1+s_2+m-1)G+(ζ,k,V_(s+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Li_2,LiH_2^-和CH_3^+,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。

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.