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.