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.
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页码：75 / 80
页数：5
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