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High-resolution dipole (de, de) study for optical oscillator strengths of valence shell excitation of nitrogen
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| | 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. | | 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。 | | 文摘来源 | |   |
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