RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

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 transi...

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Bibliographic Details
Main Authors: Suleimanov, Yu.V (Author), Allen, Joshua W. (Contributor), Green, William H. (Contributor), Suleimanov, Yu. V. (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering (Contributor)
Format: Article
Language:English
Published: Elsevier B.V., 2014-10-31T17:28:13Z.
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