RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

Handle URI:
http://hdl.handle.net/10754/599542
Title:
RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
Authors:
Suleimanov, Yu.V.; Allen, J.W.; Green, W.H.
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.
Citation:
Suleimanov YV, Allen JW, Green WH (2013) RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics. Computer Physics Communications 184: 833–840. Available: http://dx.doi.org/10.1016/j.cpc.2012.10.017.
Publisher:
Elsevier BV
Journal:
Computer Physics Communications
KAUST Grant Number:
KUS-I1-010-01
Issue Date:
Mar-2013
DOI:
10.1016/j.cpc.2012.10.017
Type:
Article
ISSN:
0010-4655
Sponsors:
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).
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorSuleimanov, Yu.V.en
dc.contributor.authorAllen, J.W.en
dc.contributor.authorGreen, W.H.en
dc.date.accessioned2016-02-28T05:53:04Zen
dc.date.available2016-02-28T05:53:04Zen
dc.date.issued2013-03en
dc.identifier.citationSuleimanov YV, Allen JW, Green WH (2013) RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics. Computer Physics Communications 184: 833–840. Available: http://dx.doi.org/10.1016/j.cpc.2012.10.017.en
dc.identifier.issn0010-4655en
dc.identifier.doi10.1016/j.cpc.2012.10.017en
dc.identifier.urihttp://hdl.handle.net/10754/599542en
dc.description.abstractWe 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.en
dc.description.sponsorshipThis 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).en
dc.publisherElsevier BVen
dc.subjectChemical reaction ratesen
dc.subjectKineticsen
dc.subjectQuantum mechanical effectsen
dc.subjectReaction coordinateen
dc.subjectRing polymer molecular dynamicsen
dc.subjectTunnelingen
dc.subjectZero point energyen
dc.titleRPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamicsen
dc.typeArticleen
dc.identifier.journalComputer Physics Communicationsen
dc.contributor.institutionMassachusetts Institute of Technology, Cambridge, United Statesen
dc.contributor.institutionPrinceton University, Princeton, United Statesen
kaust.grant.numberKUS-I1-010-01en
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