Abstract
Purchase PDF (117 K)
E-mail Article
Add to my Quick Links
Cited By in Scopus (5)
Purchase PDF (625 K)
doi:10.1016/j.cplett.2006.06.024 
Copyright © 2006 Elsevier B.V. All rights reserved.
Tests of MULTIMODE calculations of rovibrational energies of CH4
Received 20 May 2006;
References and further reading may be available for this article. To view references and further reading you must purchase this article.
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.
Graphical 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.
