Potential Energy Surface of Cooperative Proton Tunneling in the C2H+3 Cation

被引：0
|
作者：
I. S. Irgibaeva
机构：
[1] Russian Academy of Sciences,Institute of Problems of Chemical Physics
来源：
Theoretical and Experimental Chemistry | 2003年 / 39卷 / 2期
关键词：
potential energy surface; protonated acetylene; proton transfer; nonrigid molecule;
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 C2H+3 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
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