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

页码：75 / 80

页数：5

共 50 条

[41] Exploration of structure, potential energy surface, and stability of planar C3B3
Jingling Shao
Rongwei Shi
Cheng Wang
Xiaolei Zhu
Xiaohua Lu
Journal of Molecular Modeling, 2010, 16 : 939 - 950
[42] Potential energy surface survey of Al3H7: borane analogue or not?
Fu, Li-Juan
Shao, Chang-Bin
Jin, Lin
Ding, Yi-Hong
MOLECULAR PHYSICS, 2010, 108 (13) : 1715 - 1722
[43] Exploration of structure, potential energy surface, and stability of planar C3B3
Shao, Jingling
Shi, Rongwei
Wang, Cheng
Zhu, Xiaolei
Lu, Xiaohua
JOURNAL OF MOLECULAR MODELING, 2010, 16 (05) : 939 - 950
[44] Theoretical study of the potential-energy surface of C2NP
Ding, YH
Li, ZS
Huang, XR
Sun, CC
THEORETICAL CHEMISTRY ACCOUNTS, 2001, 107 (01) : 1 - 7
[45] 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
[46] A global ab initio potential energy surface for F+H2→HF+H
Xu, Chuan-xiu
Xie, Dai-qian
Zhang, Dong-hui
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2006, 19 (02) : 96 - 98
[47] Spherical harmonics representation of the potential energy surface for the H2H2 van der Waals complex
Barreto, Patricia R. P.
Cruz, Ana Claudia P. S.
Euclides, Henrique O.
Albernaz, Alessandra F.
Correa, Eberth
JOURNAL OF MOLECULAR MODELING, 2020, 26 (10)
[48] Ab initio potential energy surface and rovibrational energies of H2F+
Gutle, C.
Coudert, L. H.
JOURNAL OF MOLECULAR SPECTROSCOPY, 2012, 273 : 44 - 49
[49] Vibrational transitions of H2Cl+: Potential energy surface and anharmonic computations
Afansounoudji, Kokou M. Robert
Issa, Rabiou
Sodoga, Komi
Lauvergnat, David
CHEMICAL PHYSICS LETTERS, 2023, 833
[50] A new four-dimensional ab initio potential energy surface and rovibrational spectra for the C2H2-Ar complex
Han, Chaoying
Pei, Xin
Zhu, Hua
Fan, Hongjun
MOLECULAR PHYSICS, 2020, 118 (14)

← 1 2 3 4 5 →