dc.contributor.author | Allen, Joshua W. | |
dc.contributor.author | Green, William H. | |
dc.contributor.author | Li, Yongle | |
dc.contributor.author | Guo, Hua | |
dc.contributor.author | Suleimanov, Yury V. | |
dc.date.accessioned | 2014-12-18T14:19:33Z | |
dc.date.available | 2014-12-18T14:19:33Z | |
dc.date.issued | 2013-06 | |
dc.date.submitted | 2013-05 | |
dc.identifier.issn | 00219606 | |
dc.identifier.issn | 1089-7690 | |
dc.identifier.uri | http://hdl.handle.net/1721.1/92369 | |
dc.description.abstract | 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 energy surface. A comparison of RPMD with previous theoretical results obtained using transition state theory shows that RPMD is a more reliable theoretical approach for systems with more than 6 atoms, which provides a predictable level of accuracy. We show that the success of RPMD is a direct result of its independence of the choice of transition state dividing surface, a feature that is not shared by any of the transition state theory-based methods. Our results demonstrate that RPMD is a prospective method for studies of KIEs for polyatomic reactions for which rigorous quantum mechanical calculations are currently impossible. | 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.description.sponsorship | United States. Dept. of Energy (Grant DE-SC0001198) | en_US |
dc.language.iso | en_US | |
dc.publisher | American Institute of Physics (AIP) | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1063/1.4811329 | en_US |
dc.rights | Creative Commons Attribution-Noncommercial-Share Alike | en_US |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-sa/4.0/ | en_US |
dc.source | Prof. Green via Erja Kajosalo | en_US |
dc.title | 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 | en_US |
dc.title.alternative | Communication: 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 | en_US |
dc.type | Article | en_US |
dc.identifier.citation | Allen, Joshua W., William H. Green, Yongle Li, Hua Guo, and Yury V. Suleimanov. “Communication: 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 Journal of Chemical Physics 138, no. 22 (2013): 221103. | 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 | Allen, Joshua W. | en_US |
dc.contributor.mitauthor | Green, William H. | en_US |
dc.contributor.mitauthor | Suleimanov, Yury V. | en_US |
dc.relation.journal | The Journal of Chemical Physics | 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 | Allen, Joshua W.; Green, William H.; Li, Yongle; Guo, Hua; Suleimanov, Yury V. | en_US |
dc.identifier.orcid | https://orcid.org/0000-0001-9813-8574 | |
mit.license | OPEN_ACCESS_POLICY | en_US |
mit.metadata.status | Complete | |