| Semiclassical instanton approach to calculation of reaction rate constants in multidimensional chemical systems. | |
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MedLine Citation:
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PMID: 21428603 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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The semiclassical instanton approximation is revisited in the context of its application to the calculation of chemical reaction rate constants. An analytical expression for the quantum canonical reaction rate constants of multidimensional systems is derived for all temperatures from the deep tunneling to high-temperature regimes. The connection of the derived semiclassical instanton theory with several previously developed reaction rate theories is shown and the numerical procedure for the search of instanton trajectories is provided. The theory is tested on seven different collinear symmetric and asymmetric atom transfer reactions including heavy-light-heavy, light-heavy-light and light-light-heavy systems. The obtained thermal rate constants agree within a factor of 1.5-2 with the exact quantum results in the wide range of temperatures from 200 to 1500 K. |
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Authors:
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Maksym Kryvohuz |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 134 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2011 Mar |
Date Detail:
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Created Date: 2011-03-24 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 114103 Citation Subset: IM |
Affiliation:
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Arthur Amos Noyes Laboratory of Chemical Physics, 127-72, California Institute of Technology, Pasadena, California 91125, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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