Theoretical study of the potential energy surface and the highly excited rovibra-tional spectroscopy of H2S molecule

被引：0
|
作者：
XIE Junkai & YAN GuosenDepartment of Chemistry
Department of Chemistry
机构：
来源：
ChineseScienceBulletin | 2001年 / 08期
关键词：
potential energy surface; local mode vibration state; non- Born Oppenheimer effect;
D O I：
暂无
中图分类号：
O561.3 [分子光谱];
学科分类号：
070203 ; 1406 ;
摘要：
This note reports the potential energy surface of H2S that has been refined by using SCF-CI approach and the high-resolution experimental data. The calculated splitting values of the local mode vibration states pair close to observed values. This vibration state calculation has shown that there are no obvious non-Born Oppenheimer effects occurring in the lower vibration states of the system.
引用
收藏
页码：650 / 652
页数：3
相关论文
共 50 条
  • [31] The abstraction reaction of H and C-H stretch excited CHD3: A QCT study on an ab initio based potential energy surface
    Espinosa-Garcia, Joaquin
    Corchado, Jose C.
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2013, 1006 : 123 - 126
  • [32] A theoretical investigation on the potential energy surface of CN2H rotation of the encapsulated 1-bicyclo[2.2.1]heptyldiazirine
    Wang, Xiuli
    Yang, Zuoyin
    Wang, Ju
    Zhang, Jingchang
    Cao, Weiliang
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2007, 820 (1-3): : 80 - 84
  • [33] Cross second virial coefficients and dilute gas transport properties of the (CH4 + CO2), (CH4 + H2S), and (H2S + CO2) systems from accurate intermolecular potential energy surfaces
    Hellmann, Robert
    Bich, Eckard
    Vesovic, Velisa
    JOURNAL OF CHEMICAL THERMODYNAMICS, 2016, 102 : 429 - 441
  • [34] Vibrational Spectra and Potential Energy Surface for Electronic Ground State of Jet-Cooled Molecule S2O
    WANG Xiao-Yan~1 DING Shi-Liang~(1
    Communications in Theoretical Physics, 2004, 41 (01) : 95 - 100
  • [35] A new global potential energy surface for the BH2 molecule and dynamics studies of the B(2p2P)+H2 reaction
    Zhao, Xumin
    Xie, Guojie
    Zhao, Yanxia
    Yang, Chengji
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2024, 1231
  • [36] Vibrational spectra and potential energy surface for electronic ground state of jet-cooled molecule S2O
    Wang, XY
    Ding, SL
    COMMUNICATIONS IN THEORETICAL PHYSICS, 2004, 41 (01) : 95 - 100
  • [37] Theoretical study on potential energy surface of the C2HF2O and C2F3O radicals
    Cao, DB
    Ding, YH
    Lia, YW
    Jiao, HA
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 674 (1-3): : 177 - 183
  • [38] The H2CO potential energy surface:: advanced ab initio and density functional theory study
    Jalbout, AF
    Chang, CM
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 634 : 127 - 135
  • [39] Kinetics theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface
    Garcia-Chamorro, M.
    Corchado, J. C.
    Espinosa-Garcia, J.
    THEORETICAL CHEMISTRY ACCOUNTS, 2020, 139 (12)
  • [40] Kinetics theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface
    M. Garcia-Chamorro
    J. C. Corchado
    J. Espinosa-Garcia
    Theoretical Chemistry Accounts, 2020, 139
12345