RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Computer Physics Communications
دوره 184 شماره
صفحات -
تاریخ انتشار 2013