Darby-Lewis, D;
Masin, Z;
Tennyson, J;
(2017)
R-matrix calculations of electron impact electronic excitation of BeH.
Journal of Physics B: Atomic, Molecular and Optical Physics
, 50
(17)
, Article 175201. 10.1088/1361-6455/aa8161.
Text
Darby-Lewis__R-matrix_calculations.pdf - Published Version Download (1MB) |
Abstract
The R-matrix method is used to perform high-level calculations of electron collisions with beryllium mono-hydride at its equilibrium geometry with a particular emphasis on electron impact electronic excitation. Several target and scattering models are considered. The calculations were performed using (1) the UKRMol suite which relies on the use of Gaussian type orbitals (GTOs) to represent the continuum and (2) using the new UKRMol+ suite which allows the inclusion of B-spline type orbitals in the basis for the continuum. The final close-coupling scattering models used the UKRMol+ code and a frozen core, valence full configuration interaction, method based on a diffuse GTO atomic basis set. The calculated electronic properties of the molecule are in very good agreement with state-of-the-art electronic structure calculations. The use of the UKRMol+ suite proved critical since it allowed the use of a large R-matrix sphere (35 Bohr), necessary to contain the diffuse electronic states of the molecule. The corresponding calculations using UKRMol are not possible due to numerical problems associated with the combination of GTO-only continuum and a large R-matrix sphere. This work provides the first demonstration of the utility and numerical stability of the new UKRMol+ code. The inelastic cross sections obtained here present a significant improvement over the results of earlier studies on BeH.
Type: | Article |
---|---|
Title: | R-matrix calculations of electron impact electronic excitation of BeH |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1088/1361-6455/aa8161 |
Publisher version: | https://doi.org/10.1088/1361-6455/aa8161 |
Language: | English |
Additional information: | Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence (http://creativecommons.org/licenses/by/3.0/). Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. |
Keywords: | B-splines, fusion, R-matrix, BeH, electronic excitation |
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/1571621 |
Archive Staff Only
View Item |