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Tests of MULTIMODE calculations of rovibrational energies of CH4

Wu, J.Y., Huang, X.C., Carter, S. and Bowman, J.M. (2006) Tests of MULTIMODE calculations of rovibrational energies of CH4. Chemical Physics Letters, 426 (4-6). pp. 285-289. ISSN 0009-2614

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To link to this item DOI: 10.1016/j.cplett.2006.06.024

Abstract/Summary

We report variational calculations of rovibrational energies of CH4 using the code MULTIMODE and an ab initio force field of Schwenke and Partridge. The systematic convergence of the energies with respect to the level of mode coupling is presented. Converged vibrational energies calculated using the five-mode representation of the potential for zero total angular momentum are compared with previous, benchmark calculations based on Radau coordinates using this force field for zero total angular momentum and for J = 1. Very good agreement with the previous benchmark calculations is found. (c) 2006 Elsevier B.V. All rights reserved.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11713
Uncontrolled Keywords:VIBRATIONAL ENERGIES, VARIATIONAL CALCULATIONS, ISOTOPOMERS, METHANE, MOLECULES

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