• 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