Convergent molecular close-coupling calculations for ion-atom collisions from low to intermediate energies

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Published under licence by IOP Publishing Ltd
, , Citation L F Errea et al 1998 J. Phys. B: At. Mol. Opt. Phys. 31 3199 DOI 10.1088/0953-4075/31/14/017

0953-4075/31/14/3199

Abstract

We propose a new scheme for molecular close-coupling calculations, in terms of a `triple-centre' basis of adiabatic molecular orbitals, augmented with a set of Gaussian pseudostates centred at a point between the nuclei. The ability of this expansion to simultaneously reproduce electron excitation, capture and ionization is shown for and collisions. Convergence checks are performed to confirm the accuracy of the results presented.

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10.1088/0953-4075/31/14/017