Dissociative Recombination of H⁺₂, HD⁺and D⁺₂Molecular Ions

Abstract

An ab initio calculation of the cross-sections of dissociative recombination (DR) in H + 2 , HD + and D + 2 has been made using the projection operator technique. A single-configuration molecular orbital wavefunction has been used for the molecular resonance state, although the applicability of such a simple wavefunction has not been fully tested. The decay width has been calculated in the “local” approximation. Comparison with experiment shows that for H + 2 the calculated results can fully account for the total DR cross-section in the low and intermediate energy regions, and that the local approximation is sufficiently accurate to account for the undulatory structure in the energy dependence of the DR cross-section. A similar structure is also obtained for D + 2 , although here the agreement with experiment is less marked. For HD + no particular heteronuclearity effect is observed.