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

89 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

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-I1-010-01
Acknowledgements: This work is supported by the US Department of Energy, Office of Basic Energy Sciences under the Energy Frontier Research Center for Combustion Science (Grant No. DE-SC0001198). Y.V.S. acknowledges the support of a Combustion Energy Research Fellowship through the Energy Frontier Research Center for Combustion Science. J.W.A acknowledges Award No. KUS-I1-010-01 made by King Abdullah University of Science and Technology (KAUST).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

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