Vibrational and Rotational Energies for the B 1Σu + , C 1Πu, and a 3Σg +  States of the Hydrogen Molecule

Abstract

An accurate potential-energy curve, including the diagonal corrections for nuclear motion, has been computed for the a 3Σg + state of H2, and the previously computed potential-energy curve for the B 1Σu + state has been supplemented with additional energy values for several internuclear distances. For both states, as well as for the C 1Πu state, the Schrödinger equation for nuclear motion has been integrated to yield the vibrational and rotational energies, as well as the rotational constants for all six isotopes of the hydrogen molecule. The reported theoretical results are in a good agreement with experimental values.