Varambhia, HN;
Munro, JJ;
Tennyson, J;
(2008)
R-matrix calculations of low-energy electron alkane collisions.
INT J MASS SPECTROM
, 271
(1-3)
1 - 7.
10.1016/j.ijms.2007.12.002.
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Abstract
Ab initio electron scattering calculations are presented for methane, ethane and propane with particular emphasis on elastic cross sections. Calculations are performed with the Quantemol-N expert system which runs the UK polyatomic R-matrix code. These calculations are presented which systematically increase the size of the coupled states expansion which is used to represent polarisation effects in the scattering wave function. Agreement with experimental measurements is obtained provided sufficient coupled states are included in the expansion. Whether these coupled states expansions really converge the polarisation potential and the prospects for further calculations are discussed. (c) 2007 Elsevier B.V. All rights reserved.
| Type: | Article |
|---|---|
| Title: | R-matrix calculations of low-energy electron alkane collisions |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.ijms.2007.12.002 |
| Publisher version: | http://dx.doi.org/10.1016/j.ijms.2007.12.002 |
| Additional information: | Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
| Keywords: | methane, ethane, propane, elastic cross section, Quantemol-N, DIFFERENTIAL CROSS-SECTIONS, VIBRATIONAL-EXCITATION, METHANE SCATTERING, POLYATOMIC-MOLECULES, ELASTIC-SCATTERING, AB-INITIO, INELASTIC-SCATTERING, IMPACT IONIZATION, ROTATIONAL-EXCITATION, INTERMEDIATE ENERGIES |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/16890 |
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