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-_...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。展开更多
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...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。展开更多
I. INTRODUCTIONFor an n-electron system, antisymmetry functions with symplectic symmetry can be built with 2λ spin-orbitals as a starting point. The well-known AGP function is involved in these functions. Goscinski a...I. INTRODUCTIONFor an n-electron system, antisymmetry functions with symplectic symmetry can be built with 2λ spin-orbitals as a starting point. The well-known AGP function is involved in these functions. Goscinski and hm suggested calculating some atoms and molecules by using the AGP function. The calculation shows that the AGP function展开更多
文摘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。
文摘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I. INTRODUCTIONFor an n-electron system, antisymmetry functions with symplectic symmetry can be built with 2λ spin-orbitals as a starting point. The well-known AGP function is involved in these functions. Goscinski and hm suggested calculating some atoms and molecules by using the AGP function. The calculation shows that the AGP function
