以一组统一的高斯函数为基函数的双原子分子的Hartree-Fock-Roothaan波函数(Ⅱ)——H2和第一列元素的同核双原子体系A2,A2~±和A2

采用文献的一组统一的doublezeta收缩高斯型函数为基函数,从头计算H₂和第一列元素的同核双原子体系的电子波函数和轨道能量、总能量等物理量。电子态包括同核体系的基态A₂,一些低激发态A₂~*和正负离子态A₂~±,A表示周期表中Li到F的各种元素。计算限于闭壳层电子组态或只带一个未填满的开壳层电子组态。作为例子,报道了H₂和几种基态A₂的电子波函数表。 关键词：

HARTREE-FOCK-ROOTHAAN WAVEFUNCTIONS FOR DIATOMIC MOLECULES IN A SAME BASIS SET (Ⅱ)——H2 AND FIRST-ROW HOMONUCLEAR SYSTEMS A2, A2~±AND A2

Ab initio calculations of electronic wavefunctions, orbital energies and total energies for H₂ and first-row homonuclear diatomic systems have been performed with the same double zeta CGTF basis set which has been used in the previous paper. The repertory of states includes the ground states A₂, a few lowlying excited states A₂~*, and positive and negative ions A₂~± where A denotes the elements Li through F. The calculations are restricted to states involving either closed-shell electron configurations or open-shell configurations with one incompletely filled open shell. Tables of electronic wavefunctions of H, and some ground states A₂, as examples, are presented.