Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions

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. The method calculates the semiclassical ground-state tunneling probability at every tunneling energy by minimizing the valu...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2010-01, Vol.6 (1), p.6-17
Main Authors: Meana-Pañeda, Rubén, Truhlar, Donald G, Fernández-Ramos, Antonio
Format: Article
Language:English
Subjects:
Dynamics
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Summary: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. 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.
ISSN:1549-9618
1549-9626
DOI:10.1021/ct900420e