Potential energy surface of cooperative proton tunneling in the C 2H3+ cation

被引：0
|
作者：
I. S. Irgibaeva
机构：
[1] Inst. of Prob. of Chemical Physics, Russian Academy of Sciences, 142432 Chernoeolovka, Moscow Region
来源：
Theoretical and Experimental Chemistry | 2003年 / 39卷 / 2期
关键词：
Nonrigid molecule; Potential energy surface; Proton transfer; Protonated acetylene;
D O I：
10.1023/A:1024095322949
中图分类号：
学科分类号：
摘要：
The nine-dimensional potential energy surface for proton tunneling in the nonrigid C2H3+ cation was constructed from quantum-chemical data [MP4SDQ(T)/6-311++G(3df,3pd)] on the equilibrium geometry, energy, frequencies, and eigenvectors of the normal vibrations at the stationary points and transition states using the theory of isodynamic symmetry groups along the tunneling path.
引用
收藏
页码：75 / 80
页数：5
相关论文
共 50 条
  • [31] 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
  • [32] F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface
    Espinosa-Garcia, J.
    Corchado, J. C.
    Garcia-Chamorro, M.
    Rangel, C.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (30) : 19860 - 19870
  • [33] Potential energy surface for the C2H4+Cl2→C2H4Cl+Cl reaction:: ab initio molecular orbital study
    Kurosaki, Y
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 545 : 225 - 232
  • [34] Full-dimensional potential energy surface for acetylacetone and tunneling splittings
    Qu, Chen
    Conte, Riccardo
    Houston, Paul L.
    Bowman, Joel M.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (13) : 7758 - 7767
  • [35] Kinetics and dynamics study of the OH + C2H6→ H2O + C2H5reaction based on an analytical global potential energy surface
    Rangel, C.
    Garcia-Chamorro, M.
    Corchado, J. C.
    Espinosa-Garcia, J.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22 (26) : 14796 - 14810
  • [36] A theoretical study on the potential energy surface of the 1C3+NO reaction
    Li, JL
    Huang, XR
    Bai, HT
    Geng, CY
    Yu, GT
    Sun, CC
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 730 (1-3): : 207 - 215
  • [37] NO+ + H2: Potential energy surface and bound state calculations
    Orek, Cahit
    Uminski, Marcin
    Klos, Jacek
    Lique, Francois
    Zuchowski, Piotr S.
    Bulut, Niyazi
    CHEMICAL PHYSICS LETTERS, 2021, 771
  • [38] Influence of Proton Transfer Degree on the Potential Energy Surface for Two Very Short Hydrogen Bonds
    Majerz, Irena
    Olovsson, Ivar
    ACTA CHIMICA SLOVENICA, 2011, 58 (03) : 379 - 384
  • [39] The attractive quartet potential energy surface for the CH3C(a 4A2) + CO reaction
    Hou, H
    Wang, BS
    Gu, YS
    CHEMICAL PHYSICS, 2000, 252 (1-2) : 17 - 23
  • [40] Global Potential Energy Surface for the H+CH4⇆H2+CH3 Reaction using Neural Networks
    Xu, Xin
    Chen, Jun
    Zhang, Dong H.
    CHINESE JOURNAL OF CHEMICAL PHYSICS, 2014, 27 (04) : 373 - 379
12345