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Variational calculations of vibrational energy levels for XY4 molecules: 2. Bending states of methane

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. Green open access

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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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