dc.contributor.author | Li, Yongle | |
dc.contributor.author | Green, William H. | |
dc.contributor.author | Guo, Hua | |
dc.contributor.author | Suleymanov, Yury | |
dc.date.accessioned | 2015-02-24T20:13:23Z | |
dc.date.available | 2015-02-24T20:13:23Z | |
dc.date.issued | 2014-02 | |
dc.date.submitted | 2014-02 | |
dc.identifier.issn | 1089-5639 | |
dc.identifier.issn | 1520-5215 | |
dc.identifier.uri | http://hdl.handle.net/1721.1/95491 | |
dc.description.abstract | Thermal rate coefficients and kinetic isotope effect have been calculated for prototypical heavy–light–heavy polyatomic bimolecular reactions Cl + CH[subscript 4]/CD[subscript 4] → HCl/DCl + CH[subscript 3]/CD[subscript 3], using a recently proposed quantum dynamics approach: ring polymer molecular dynamics (RPMD). Agreement with experimental rate coefficients, which are quite scattered, is satisfactory. However, differences up to 50% have been found between the RPMD results and those obtained from the harmonic variational transition-state theory on one of the two full-dimensional potential energy surfaces used in the calculations. Possible reasons for such discrepancy are discussed. The present work is an important step in a series of benchmark studies aimed at assessing accuracy for RPMD for chemical reaction rates, which demonstrates that this novel method is a quite reliable alternative to previously developed techniques based on transition-state theory. | en_US |
dc.description.sponsorship | United States. Dept. of Energy (DE-FG02-98ER14914) | en_US |
dc.description.sponsorship | United States. Dept. of Energy. Office of Basic Energy Sciences (Combustion Energy Research Fellowship Award DE-SC0001198) | en_US |
dc.language.iso | en_US | |
dc.publisher | American Chemical Society (ACS) | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1021/jp501043z | en_US |
dc.rights | Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. | en_US |
dc.source | Prof. Green via Erja Kajosalo | en_US |
dc.title | Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH[subscript 4] → HCl + CH[subscript 3] from Ring Polymer Molecular Dynamics | en_US |
dc.type | Article | en_US |
dc.identifier.citation | Li, Yongle, Yury V. Suleimanov, William H. Green, and Hua Guo. “Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH[subscript 4] → HCl + CH[subscript 3] from Ring Polymer Molecular Dynamics.” The Journal of Physical Chemistry A 118, no. 11 (March 20, 2014): 1989–1996. | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Chemical Engineering | en_US |
dc.contributor.approver | Green, William H. | en_US |
dc.contributor.mitauthor | Suleymanov, Yury | en_US |
dc.contributor.mitauthor | Green, William H. | en_US |
dc.relation.journal | The Journal of Physical Chemistry A | en_US |
dc.eprint.version | Author's final manuscript | en_US |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | en_US |
eprint.status | http://purl.org/eprint/status/PeerReviewed | en_US |
dspace.orderedauthors | Li, Yongle; Suleimanov, Yury V.; Green, William H.; Guo, Hua | en_US |
dc.identifier.orcid | https://orcid.org/0000-0001-9813-8574 | |
mit.license | PUBLISHER_POLICY | en_US |
mit.metadata.status | Complete | |