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
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