A 'quasi-diabatic' representation for inelastic collisions Application to the scattering of He+by Ne

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Abstract
A 'quasi-diabatic' representation based on LCAO-MO-SCF electronic wavefunctions, satisfying to a large extent Lichten's original suggestion and Smith's theoretical definition for diabatic states, is introduced. Potential energy curves of the HeNe+ molecular ion have been obtained in this framework and subsequently used in computing differential cross sections for the inelastic scattering of He+ by Ne in the Landau-Zener two states approximation. The shape and the location of the crossings of the potential energy curves agree with the experimental predictions of Coffey et al. and Baudon et al. The transition matrix element at the outer crossing is calculated as an electrostatic interaction term and the value obtained is 0.26 eV. Some arguments are presented which suggest that the experimental values are overestimated.