Xie, J.;
Tennyson, J.;
(2002)
Variational calculations of vibrational energy levels for XY4
molecules:
2. Bending states of methane.
Molecular Physics
, 100
(10)
pp. 1623-1632.
10.1080/00268970210126637.
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Abstract
A variational method for calculating excited bending states of symmetric tetrahedral pentaatomic molecules is presented based on the use of Radau coordinates and Jacobi polynomials as the basis functions. Symmetry is used both to reduce the size of secular matrix to be diagonalized and to calculate potential energy matrix elements over a reduced grid of quadrature points. Methods of treating the redundant coordinate are investigated and fitting is found to be more effective than the use of Taylor expansions. Test results are presented for methane, for which stretch-bend coupling and the contribution due to the redundant coordinate are found to be significant. Converged results are obtained for bending states significantly higher than considered in previous calculations. These states will be used as a basis for bending motions in a fully coupled stretch-bend calculation.
| Type: | Article |
|---|---|
| Title: | Variational calculations of vibrational energy levels for XY4 molecules: 2. Bending states of methane |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1080/00268970210126637 |
| Publisher version: | http://taylorandfrancis.metapress.com/openurl.asp?... |
| Language: | English |
| Additional information: | This is an early version of the paper. The definitive version is available only to subscribers of the journal by following the link to the Taylor & Francis website. The paper should be cited as Molecular Physics, 100 (10). pp. 1623-1632. |
| UCL classification: | 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/1173 |
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