科研之友
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摘要
We present a new least-action variational approximation for tunneling in polyatomic reactions based on the procedure developed by Garrett and Truhlar for atom-diatom reactions.(63) The method calculates the semiclassical ground-state tunneling probability at every tunneling energy by minimizing the value of imaginary action integral along a family of paths ranging from the minimum energy path to the straight path. The method is illustrated by applications to two hydrogen-atom abstraction reactions from methane using analytical potential energy surfaces.
- 出版日期2010-1
