Partial Wave Theory of H2: Calculations of Σg+ States

Abstract

Calculations of the first four ¹Σ_g⁺ and first three ³Σ_g⁺ states of H₂ are carried out in lowest order of the partial wave theory of H₂. Solutions are obtained using Hylleraas‐type variational functions for the two electrons containing up to 50 terms. Comparison of the singlet potential‐energy curves with precision curves, where available, reveals a comparable accuracy to what was obtained in the case of H₂⁺ for the lowest state but not for higher states. The particular relevance of these wavefunctions as target wavefunctions in calculations of electron—molecule scattering is discussed.