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Molecular orbital calculations have been made of the potential function for the E 1Σg+ and a 3Σg+ excited state of the hydrogen molecule. Minimum energies of −0.71643 and −0.72730 a.u. were obtained, respectively. It was found that states separate into two hydrogen atoms—that is, one electron is associated with each nucleus. The potential curve for a 3Σg+ is a normal stable species curve, but the E 1Σg+ curve has an unusual hump in agreement with the results of Davidson.
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Gerhauser et al. (1965) studied this question.
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