No abstract

Semi-classical Landau–Zener studies of mutual neutralization reactions in low-energy H+ + H− and Be+ + H− collisions are performed. Avoided crossings between ionic and covalent states occurring at large internuclear distances are considered, and electronic couplings between these states are estimated using different semi-empirical and ab initio methods and tested on the H+ + H− reaction. The method is then applied to compute the cross sections and final state distributions for mutual neutralization in collisions of H− with Be+. These are reactions that might be important for the modeling of the fusion edge plasma of the divertor of ITER.

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Total and differential cross sections for mutual neutralization in He + and H − collisions at low to intermediate (0.001 eV to 100 eV) are calculated ab initio and fully quantum mechanically. Atomic final state distributions and isotope effects are investigated. The theoretical model includes dynamics on eleven coupled states of 2 Σ + symmetry, where autoionization is incorporated. The potential energy curves, autoionization widths and non-adiabatic couplings of electronic resonant states of HeH are computed by combining structure calculations with electron scattering calculations. The nuclear dynamics is studied using a strict diabatic representation of the resonant states. Effects of rotational couplings between 2 Σ + and 2 Π electronic states are investigated in the pure precession approximation.