RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

Published: 1 March 2013| Version 1 | DOI: 10.17632/m8d9n7v5mz.1
Contributors:
Yu.V. Suleimanov,
J.W. Allen,
W.H. Green

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) 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 ... Title of program: RPMDrate Catalogue Id: AENW_v1_0 Nature of problem The RPMDrate program calculates thermal bimolecular rate coefficients of thermally activated atom-diatom and more complex bimolecular chemical reactions in the gas phase. Versions of this program held in the CPC repository in Mendeley Data AENW_v1_0; RPMDrate; 10.1016/j.cpc.2012.10.017

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