Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH[subscript 4] → CH[subscript 3] + H[subscript 2]O

Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH[subscript 4] → CH[subscript 3] + H[subscript 2]O

The kinetic isotope effect (KIE) of the seven-atom reactions OH + CH[subscript 4] → CH[subscript 3] + H[subscript 2]O and OH + CD[subscript 4] → CD[subscript 3] + HDO over the temperature range 200–1000 K is investigated using ring polymer molecular dynamics (RPMD) on a full-dimensional potential en...

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Bibliographic Details
Main Authors: Allen, Joshua W., Green, William H., Li, Yongle, Guo, Hua, Suleimanov, Yury V.
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering
Format: Article
Language:en_US
Published: American Institute of Physics (AIP) 2014
Online Access:http://hdl.handle.net/1721.1/92369
https://orcid.org/0000-0001-9813-8574

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http://hdl.handle.net/1721.1/92369
https://orcid.org/0000-0001-9813-8574

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