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Very accurate, rigorous and fully variational, all-particle, non-Born–Oppenheimer calculations of the vibrational spectrum of the H2 molecule have been performed. Very high accuracy has been achieved by expanding the wave functions in terms of explicitly correlated Gaussian functions with preexponential powers of the internuclear distance. An indicator of the high accuracy of the calculations is the new upper bound for the H2 nonrelativistic nonadiabatic ground state energy equal to −1.164 025 030 0 hartree.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Variational calculations of excited states with zero total angular momentum (vibrational spectrum) of H2 without use of the Born–Oppenheimer approximation