Abstract
An adiabatic potential energy curve for the B′ 1 Σ u + state of H 2 and its isotopes has been computed using a variational wavefunction in the form of an expansion in elliptic coordinates and depending explicitly on the interelectronic distance. The adiabatic binding energies, D e, are 8891.80, 8905.21, and 8918.62 cm −1 for H 2, HD, and D 2, respectively. The vibrational levels, vibrational quanta, and rotational constants have also been computed. It is shown that the remaining small discrepancies between theoretical and experimental values are mainly due to inaccuracy of the Born-Oppenheimer potential energy curve.
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