Ab Initio Calculation of the Electronic Transition Moments for Excited States of the H2 Molecule

Abstract

Ab initio MRCI electronic dipole transition moments were calculated for the singlet and triplet molecular states contributing to free–free and free–bound absorption in the far wings of the Lyman α and Lyman β lines of hydrogen atom perturbed by another hydrogen atom in its ground state. Results are presented for internuclear distances ranging from 1.0a0 to 50a0 and for transitions between the X1Σ+g ground state to all 1Πu and 1Σ+u states and between the b3Σ+u state to all 3Πg and 3Σ+g states that dissociate at large internuclear distances into H (n = 2, 3) + H (n = 1). These results compare well with the previous theoretical calculations available for a few transitions.