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Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

Abstract:

In a recent paper, we have developed an efficient implementation of the ring polymer molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in the gas phase, and illustrated it with applications to some benchmark atom-diatom reactions. In this paper, we show that the same methodology can readily be used to treat more complex polyatomic reactions in their full dimensionality, such as the hydrogen abstraction reaction from methane, H + CH(4) → H(2) + CH(3). The pre...

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Publication status:
Published

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Publisher copy:
10.1063/1.3533275

Authors


Suleimanov, YV More by this author
Collepardo-Guevara, R More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
The Journal of chemical physics
Volume:
134
Issue:
4
Pages:
044131
Publication date:
2011-01-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:f99f26e7-79fa-49ce-a8f4-8ee0747f564f
Source identifiers:
115756
Local pid:
pubs:115756
Language:
English

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