Transition Moments among (3)Sigma and (3)Pi States of the H(2) Molecule

Explicitly correlated wavefunctions are used to compute adiabatic potential energy curves and electronic dipole transition moments for a number of triplet Sigma and Pi states of the hydrogen molecule in a wide range of internuclear distances. The potential energy curves are more accurate and complete than any earlier results. The character of the wavefunctions at large internuclear distances is investigated and the variational energies smoothly approach asymptotic interaction energies predicted by perturbation theory. Copyright 1999 Academic Press.