RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

Yu.V. Suleimanov, J.W. Allen, W.H. Green

Research output: Contribution to journalArticlepeer-review

76 Scopus citations

Abstract

We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any complexity in their full dimensionality. The program has been tested for the H+H2, H+CH 4, OH+CH4 and H+C2H6 reactions. © 2012 Elsevier B.V. All rights reserved.
Original languageEnglish (US)
Pages (from-to)833-840
Number of pages8
JournalComputer Physics Communications
Volume184
Issue number3
DOIs
StatePublished - Mar 2013
Externally publishedYes

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