Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5389972 | Chemical Physics Letters | 2006 | 5 Pages |
Abstract
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 JÂ =Â 1. Very good agreement with the previous benchmark calculations is found.
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Authors
Jiayan Wu, Xinchuan Huang, Stuart Carter, Joel M. Bowman,