McKemmish, LK; Tennyson, J; (2019) General mathematical formulation of scattering processes in atom-diatomic collisions in the RmatReact methodology. Philosophical Transactions of the Royal Society A , 377 (2154) 10.1098/rsta.2018.0409.

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Abstract

Accurately modelling cold and ultracold reactive collisions occurring over deep potential wells, such as D++H2→H++HD, requires the development of new theoretical and computational methodologies. One potentially useful framework is the R-matrix method adopted widely for electron–molecule collisions which has more recently been applied to non-reactive heavy-particle collisions such as Ar–Ar. The existing treatment of non-reactive elastic and inelastic scattering needs to be substantially extended to enable modelling of reactive collisions: this is the subject of this paper. Herein, we develop the general mathematical formulation for non-reactive elastic and inelastic scattering, photoassociation, photodissociation, charge exchange and reactive scattering using the R-matrix method. Of particular note is that the inner region, of central importance to calculable R-matrix methodologies, must be finite in all scattering coordinates rather than a single scattering coordinate as for non-reactive scattering. // This article is part of a discussion meeting issue ‘Advances in hydrogen molecular ions: H3+, H5+ and beyond’.

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