Tests of MULTIMODE calculations of rovibrational energies of CH₄

详细信息    查看全文

• 作者：Jiayan Wu ; Xinchuan Huang ; Stuart Carter and Joel M. Bowman
• 刊名：Chemical Physics Letters
• 出版年：2006
• 出版时间：4 August 2006
• 年：2006
• 卷：426
• 期：4-6
• 页码：285-289
• 全文大小：117 K

文摘

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.