RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
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Green_RPMDrate.pdf
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Author(s)
Suleimanov, Yu.V.
Allen, Joshua W.
Green, William H.
Suleimanov, Yu. V.
Date Issued
March 2013
Journal
Computer Physics Communications
Publisher
Elsevier B.V.
Citation
Suleimanov, Yu.V., J.W. Allen, and W.H. Green. “RPMDrate: Bimolecular Chemical Reaction Rates from Ring Polymer Molecular Dynamics.” Computer Physics Communications 184, no. 3 (March 2013): 833–840.
Version
Original manuscript
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+CH4, OH+CH4 and H+C2H6 reactions.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
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Creative Commons Attribution-Noncommercial-Share Alike
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DOI of Published Version
https://doi.org/10.1016/j.cpc.2012.10.017
