Configuration interaction studies of HeH+ molecular ion. II Dipole and radial coupling matrix elements for the singlet sigma states
- 15 December 1974
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 61 (12) , 5198-5204
- https://doi.org/10.1063/1.1681865
Abstract
Configuration interaction calculations of the dipole, gradient, and radial coupling matrix elements among the lowest 10–12 1Σ states of HeH+ are reported for internuclear separations in the range 0≤R≤50 a.u. The forms 〈n|∂/∂R|m〉 and (Em − En)−1 〈n|∂V/∂R|m〉 of the radial coupling element are compared. The results are compared with those of other investigators. The accurate evaluation of these matrix elements in the present work demonstrates the feasibility of a quantitative ab initio treatment of low‐energy collisions between light atoms.Keywords
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