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

Very accurate, rigorous and fully variational, all-particle, non-Born-Oppenheimer calculations of the vibrational spectrum of the H-2 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 H-2 nonrelativistic nonadiabatic ground state energy equal to -1.164 025 030 0 hartree. (C) 2003 American Institute of Physics.