Title of article
Tests of MULTIMODE calculations of rovibrational energies of CH4
Author/Authors
Wu، نويسنده , , Jiayan and Huang، نويسنده , , Xinchuan and Carter، نويسنده , , Stuart and Bowman، نويسنده , , Joel M.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
5
From page
285
To page
289
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 J = 1. Very good agreement with the previous benchmark calculations is found.
Journal title
Chemical Physics Letters
Serial Year
2006
Journal title
Chemical Physics Letters
Record number
1919402
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