TY - JOUR
T1 - RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
AU - Suleimanov, Yu.V.
AU - Allen, J.W.
AU - Green, W.H.
N1 - 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.
PY - 2013/3
Y1 - 2013/3
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/599542
UR - https://linkinghub.elsevier.com/retrieve/pii/S0010465512003608
UR - http://www.scopus.com/inward/record.url?scp=84872033666&partnerID=8YFLogxK
U2 - 10.1016/j.cpc.2012.10.017
DO - 10.1016/j.cpc.2012.10.017
M3 - Article
SN - 0010-4655
VL - 184
SP - 833
EP - 840
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 3
ER -