Academic Journal
Communication: rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited.
| Τίτλος: | Communication: rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited. |
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| Συγγραφείς: | Homayoon Z; Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA., Jambrina PG, Aoiz FJ, Bowman JM |
| Πηγή: | The Journal of chemical physics [J Chem Phys] 2012 Jul 14; Vol. 137 (2), pp. 021102. |
| Τύπος έκδοσης: | Journal Article |
| Γλώσσα: | English |
| Στοιχεία περιοδικού: | Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: PubMed not MEDLINE |
| Imprint Name(s): | Publication: New York, NY : American Institute of Physics Original Publication: Lancaster, Pa., American Institute of Physics. |
| Περίληψη: | In a previous paper [P. G. Jambrina et al., J. Chem. Phys. 135, 034310 (2011)] various calculations of the rate coefficient for the Mu + H(2) → MuH + H reaction were presented and compared to experiment. The widely used standard quasiclassical trajectory (QCT) method was shown to overestimate the rate coefficients by several orders of magnitude over the temperature range 200-1000 K. This was attributed to a major failure of that method to describe the correct threshold for the reaction owing to the large difference in zero-point energies (ZPE) of the reactant H(2) and product MuH (∼0.32 eV). In this Communication we show that by performing standard QCT calculations for the reverse reaction and then applying detailed balance, the resulting rate coefficient is in very good agreement with the other computational results that respect the ZPE, (as well as with the experiment) but which are more demanding computationally. |
| Entry Date(s): | Date Created: 20120719 Date Completed: 20121113 Latest Revision: 20120718 |
| Update Code: | 20260130 |
| DOI: | 10.1063/1.4734316 |
| PMID: | 22803521 |
| Βάση Δεδομένων: | MEDLINE |
| ISSN: | 1089-7690 |
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| DOI: | 10.1063/1.4734316 |