UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Variational calculations of vibrational energy levels for XY4 molecules: 1. Stretching states

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. Green open access

[thumbnail of 291.pdf]
Preview
PDF
291.pdf

Download (204kB)

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
Downloads since deposit
211Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item