RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

Author(s)
Suleimanov, Yu.V.; Allen, Joshua W.; Green, William H.; Suleimanov, Yu. V.
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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.
Date issued
2013-03
URI
http://hdl.handle.net/1721.1/91253
Department
Massachusetts Institute of Technology. Department of Chemical Engineering
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
ISSN
00104655
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