UKRmol: a low-energy electron- and positron-molecule scattering suite

J.M. Carr; P.G. Galiatsatos; J.D. Gorfinkiel; A.G. Harvey; M.A. Lysaght; D. Madden; Z. Mašín; M. Plummer; J. Tennyson; H.N. Varambhia

doi:10.1140/epjd/e2011-20653-6

2021 Impact factor 1.611

Atomic, Molecular, Optical and Plasma Physics

Topical issue: Electron/Positron Collision. Guest editors: Michael Brunger, Anne Lafosse, Gaetana Laricchia, Paulo Limao-Vieira and Nigel Mason

Eur. Phys. J. D (2012) 66: 58
https://doi.org/10.1140/epjd/e2011-20653-6

Regular Article

UKRmol: a low-energy electron- and positron-molecule scattering suite

J.M. Carr¹, P.G. Galiatsatos², J.D. Gorfinkiel³^a, A.G. Harvey⁵, M.A. Lysaght³, D. Madden², Z. Mašín³, M. Plummer⁴, J. Tennyson² and H.N. Varambhia²

¹ Cambridge University Centre for Computational Chemistry, University Chemical Laboratory, Lensfield Road, CB2 1 EW Cambridge, UK
² Department of Physics and Astronomy, University College London, WC1E 6BT Gower St., London, UK
³ Department of Physical Sciences, The Open University, Walton Hall, MK7 6 AA Milton Keynes, UK
⁴ Computational Science and Engineering Department, STFC Daresbury Laboratory, Daresbury, WA4 4 AD Warrington, UK
⁵ Max-Born-Institute, Division B, Max-Born-Str. 2A, 12489 Berlin, Germany

^a e-mail: J.Gorfinkiel@open.ac.uk

Received: 9 November 2011
Received in final form: 14 December 2011
Published online: 1 March 2012

Abstract

We describe the UK computational implementation of the R-matrix method for the treatment of electron and positron scattering from molecules. Recent developments in the UKRmol suite are detailed together with the collision processes it is enabling us to treat.

Key words: Topical issue: Electron/Positron Collision. Guest editors: Michael Brunger, Anne Lafosse, Gaetana Laricchia, Paulo Limao-Vieira and Nigel Mason

© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2012