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

Abstract

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.