SEMICLASSICAL DEMONSTRATION OF MODE SPECIFICITY IN THE TUNNELING SPLITTING IN A MODEL OF THE MALONALDEHYDE MOLECULE

被引：23

作者：

SEWELL, TD ^{[1
]}

THOMPSON, DL ^{[1
]}

机构：

[1] OKLAHOMA STATE UNIV,DEPT CHEM,STILLWATER,OK 74078

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 193卷 / 05期

关键词：

D O I：

10.1016/0009-2614(92)85642-N

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A semiclassical model is used to calculate the tunneling splitting in a model of the malonaldehyde molecule to determine the extent to which mode-specific behavior might exist for malonaldehyde and other topologically similar systems. Ensembles of 2500 classical trajectories corresponding to various degrees of mode-selective excitation were computed on the model potential-energy surface by Hutchinson. Tunneling was incorporated by using a combination of the "classical-plus-tunneling" model of Waite and Miller and a newer variant by Makri and Miller. The results indicate a sensitive dependence of the splitting on the initial conditions. Extension of the method to full-dimensional calculations is discussed.

引用

页码：347 / 354

页数：8

共 30 条

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