Xie, J.;
Tennyson, J.;
(2002)
Variational calculations of vibrational energy levels for XY4
molecules: 1. Stretching states.
Molecular Physics
, 100
(10)
pp. 1615-1622.
10.1080/00268970210126628.
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Abstract
A variational method for calculating excited stretching states of symmetric tetrahedral pentaatomic molecules is presented based on the use of Radau coordinates and Morse oscillator-like basis functions. Symmetry is used both to reduce the size of the secular matrix to be diagonalized and to calculate the potential energy matrix elements over a reduced grid of quadrature points. Test results are presented for methane, silane and germane. For CH4, stretch- bend coupling is found to be significant, whereas it is less important for the more strongly local mode SiH4 and GeH4 molecules. Converged results are obtained for stretching states significantly higher than considered in previous calculations. These states will be used to represent stretching motions in a fully coupled stretch-bend calculation.
| Type: | Article |
|---|---|
| Title: | Variational calculations of vibrational energy levels for XY4 molecules: 1. Stretching states |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1080/00268970210126628 |
| 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. 1615-1622. |
| 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/1172 |
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