Least-action tunneling transmission coefficient for polyatomic reactions

Rubén Meana-Pañeda, Donald G. Truhlar, Antonio Fernández-Ramos

Research output: Contribution to journalArticle

54 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)6-17
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume6
Issue number1
DOIs
StatePublished - Jan 12 2010

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