Vibrational energy levels of methyl chloride calculated from full dimensional ab initio potential energy surface

被引：22
|
作者：
Nikitin, Andrei Vladimirovich [1 ]
机构：
[1] Russian Acad Sci, Inst Atmospher Opt, Lab Theoret Spect, Tomsk 634055, Russia
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 2008年 / 252卷 / 01期
关键词：
Methyl chloride; Vibrational Energy levels; Isotopic species; Ab initio potential energy surface;
D O I：
10.1016/j.jms.2008.06.001
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The vibrational levels for two isotopic species of methyl chloride have been calculated in the region 03500 cm(-1) from the ab initio potential energy surface (PES). The isotopic shift of vibrational levels of molecules (CH3Cl)-C-12-Cl-35 and (CH3Cl)-C-12-Cl-37 has been calculated. The correlation consistent basis sets cc-pVTZ and cc-pVQZ are employed to calculate energy values for 7957 and 3758 points correspondingly from a large domain of the nine-dimensional internal coordinate space. The analytic global PES is fitted with the standard deviation of 4.5 cm(-1). (C) 2008 Elsevier Inc. All rights reserved.
引用
收藏
页码：17 / 21
页数：5
相关论文
共 50 条
  • [41] Ab initio potential energy surface and vibration-rotation energy levels of sulfur dioxide
    Koput, Jacek
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 38 (12) : 892 - 900
  • [42] Ab Initio Potential Energy Surface and Vibration-Rotation Energy Levels of Aluminum Monohydroxide
    Koput, Jacek
    JOURNAL OF PHYSICAL CHEMISTRY A, 2023, 127 (41): : 8607 - 8614
  • [43] A full-dimensional ab initio potential energy surface and rovibrational energies of the Ar-HF complex
    Huang, Jing
    Zhou, Yanzi
    Xie, Daiqian
    MOLECULAR PHYSICS, 2018, 116 (7-8) : 835 - 842
  • [44] Full-dimensional, ab initio potential energy surface for CH3OHCH3+OH
    Qu, Chen
    Bowman, Joel M.
    MOLECULAR PHYSICS, 2013, 111 (14-15) : 1964 - 1971
  • [45] A new ab initio potential energy surface for the NeCO complex with the vibrational coordinate dependence
    Wang, Zhongquan
    Feng, Eryin
    Yu, Haijun
    Zhang, Chunzao
    Du, Jianming
    JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (02):
  • [46] Full-dimensional, ab initio potential energy and dipole moment surfaces for water
    Wang, Yimin
    Shepler, Benjamin C.
    Braams, Bastiaan J.
    Bowman, Joel M.
    JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (05):
  • [47] Ab Initio Potential Energy Surfaces and Vibrational Spectra of Thioformaldehyde
    Guo, Tian
    Xu, Jiangang
    Li, Linna
    Cao, Zhanli
    Zhang, Yunguang
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2023, 97 (09) : 1953 - 1963
  • [48] Ab Initio Potential Energy Surfaces and Vibrational Spectra of Thioformaldehyde
    Tian Guo
    Jiangang Xu
    Linna Li
    Zhanli Cao
    Yunguang Zhang
    Russian Journal of Physical Chemistry A, 2023, 97 (9) : 1953 - 1963
  • [49] Accurate ab initio vibrational energies of methyl chloride
    Owens, Alec
    Yurchenko, Sergei N.
    Yachmenev, Andrey
    Tennyson, Jonathan
    Thiel, Walter
    JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (24): : 244306
  • [50] Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster
    Barragan, Patricia
    Prosmiti, Rita
    Wang, Yimin
    Bowman, Joel M.
    JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (22):
12345