Modeling of vibrational energy levels of methane from the Ab initio constructed potential energy surface

被引：0
|
作者：
A. V. Nikitin
机构：
[1] Russian Academy of Sciences,Institute of Atmospheric Optics, Siberian Branch
来源：
Optics and Spectroscopy | 2009年 / 106卷
关键词：
33.20.Tp;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The potential energy surface of the methane molecule in the ground electronic state is ab initio constructed. The CCSD(T) method with the cc-pVQZ basis set is used to calculate the potential energy at 18982 points. The obtained set of points makes it possible to determine the force field up to the tenth order. The modified Gray-Robiette coordinates were used for the construction of the analytical form of the surface. Vibrational energy levels for 12CH4 were calculated up to 6200 cm−1. Calculations performed are compared with experiment and other calculations.
引用
收藏
页码：176 / 182
页数：6
相关论文
共 50 条
  • [1] Modeling of vibrational energy levels of methane from the Ab initio constructed potential energy surface
    Nikitin, A. V.
    OPTICS AND SPECTROSCOPY, 2009, 106 (02) : 176 - 182
  • [2] An ab initio potential energy surface and vibrational energy levels of HXeO
    Huang, Zhengguo
    CHEMICAL PHYSICS, 2009, 359 (1-3) : 34 - 39
  • [3] An ab initio potential energy surface and vibrational energy levels of HXeI
    Huang, Zhengguo
    Yang, EnCui
    Xie, Daiqian
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 867 (1-3): : 95 - 100
  • [4] An ab initio potential energy surface and vibrational energy levels of HXeBr
    Zheng Guo Huang~(a
    ChineseChemicalLetters, 2008, (05) : 627 - 630
  • [5] An ab initio potential energy surface and vibrational energy levels of HXeBr
    Huang, Zheng Guo
    Yang, En Cui
    Xie, Dai Qian
    CHINESE CHEMICAL LETTERS, 2008, 19 (05) : 627 - 630
  • [6] An Ab Initio Potential Energy Surface and Vibrational Energy Levels of ZnH2
    Huang, Zheng Guo
    Yu, Lei
    Dai, Yu Mei
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2010, 31 (05) : 986 - 993
  • [7] Vibrational energy levels of methyl chloride calculated from full dimensional ab initio potential energy surface
    Nikitin, Andrei Vladimirovich
    JOURNAL OF MOLECULAR SPECTROSCOPY, 2008, 252 (01) : 17 - 21
  • [8] Vibrational energy levels for CH4 from an ab initio potential
    Schwenke, DW
    Partridge, H
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2001, 57 (04) : 887 - 895
  • [9] A highly accurate ab initio potential energy surface for methane
    Owens, Alec
    Yurchenko, Sergei N.
    Yachmenev, Andrey
    Tennyson, Jonathan
    Thiel, Walter
    JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (10):
  • [10] Vibrational states of LiCN calculated from an ab initio potential energy surface
    1600, (232): : 5 - 6
12345