Affiliation:
1. School of Chemistry, University of New South Wales, Kensington, Sydney, NSW 2052, Australia
2. Department of Physics and Astronomy, University College London, London WC1E 6BT, UK
Abstract
Accurately modelling cold and ultracold reactive collisions occurring over deep potential wells, such as
D
+
+
H
2
→
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: H
3
+
, H
5
+
and beyond’.
Funder
European Union's Horizon 2020
Subject
General Physics and Astronomy,General Engineering,General Mathematics
Cited by
6 articles.
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