Partial Wave Theory of H2: Calculations of Σg+ States

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Abstract
Calculations of the first four 1Σg+ and first three 3Σg+ 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.