Potential-Energy Curve for the B 1Σu+ State of the Hydrogen Molecule

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Abstract
An accurate potential‐energy curve for the B 1Σu+ state of H2 has been computed using variational wavefunction in the form of an expansion in elliptic coordinates and depending explicitly on the interelectronic distance. The theoretical clamped‐nuclei binding energy (De=28 896.3 cm−1) with diagonal corrections for nuclear motion (ΔD=−46.1 cm−1) gives the adiabatic binding energy De=28 850.2 cm−1 in a good agreement with the experimental value De=28 852.8 cm−1. However, for small and large values of the internuclear distance, the theoretical potential‐energy curve very significantly differs from the corresponding RKR curve. The computed wavefunctions are analyzed in terms of some simple functions and it is shown that for 3<RB state is predominantly ionic in character.

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