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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Li, Yongle Xie, Daiqian Guo, Hua Zuo, Junxiang |
| Description | Author Affiliation: Zuo J ( Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210093, China.); Li Y ( Department of Physics, International Center of Quantum and Molecular Structures, Shanghai Key Laboratory of High Temperature Superconductors, Shanghai University , Shanghai 200444, China.); Guo H ( Department of Chemistry and Chemical Biology, University of New Mexico , Albuquerque, New Mexico 87131, United States.); Xie D ( Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210093, China.) |
| Abstract | Thermal rate coefficients at temperatures between 200 and 1000 K are calculated for the HCl + OH â Cl + H2O reaction on a recently developed permutation invariant potential energy surface, using ring polymer molecular dynamics (RPMD). Large deviations from the Arrhenius limit are found at low temperatures, suggesting significant quantum tunneling. Agreement with available experimental rate coefficients is generally satisfactory, although the deviation becomes larger at lower temperatures. The theory-experiment discrepancy is attributed to the remaining errors in the potential energy surface, which is known to slightly overestimate the barrier. In the deep tunneling region, RPMD performs better than traditional transition-state theory with semiclassical tunneling corrections. |
| ISSN | 10895639 |
| Issue Number | 20 |
| Journal | The Journal of Physical Chemistry A |
| Volume Number | 120 |
| e-ISSN | 15205215 |
| Language | English |
| Publisher | American Chemical Society (United States) |
| Publisher Date | 2016-05-26 |
| Publisher Place | United States |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Physical chemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Medicine Physical and Theoretical Chemistry |
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