Reaction class transition state theory: hydrogen abstraction reactions by hydrogen atoms as test cases

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Publication Type Journal Article
School or College College of Science
Department Chemistry
Program Center for the Simulation of Accidental Fires and Explosions (C-SAFE)
Creator Truong, Thanh
Title Reaction class transition state theory: hydrogen abstraction reactions by hydrogen atoms as test cases
Date 2000
Description We present a new method called Reaction Class Transition State Theory (RC-TST) for estimating thermal rate constants of a large number of reactions in a class. This method is based on the transition state theory framework within the reaction class approach. Thermal rate constants of a given reaction in a class relative to those of its principal reaction can be efficiently predicted from only its differential barrier height and reaction energy. Such requirements are much less than what is needed by the conventional TST method.
Type Text
Publisher American Institute of Physics (AIP)
Journal Title The Journal of Chemical Physics
Volume 113
Issue 12
First Page 4957
Last Page 4964
DOI 10.1063/1.1287839
citatation_issn 219606
Subject Transition state theory; Hydrogen
Subject LCSH Thermochemistry; Excited state chemistry; Chemical kinetics
Language eng
Bibliographic Citation Truong, T. (2000). Reaction class transition state theory: hydrogen abstraction reactions by hydrogen atoms as test cases. Journal of Chemical Physics, 113(12), 4957-64.
Rights Management (c)American Institute of Physics. The following article appeared in Truong, T., Journal of Chemical Physics, 113(12), 2000 and may be found at http://dx.doi.org/10.1063/1.1287839.
Format Medium application/pdf
Format Extent 122,333 bytes
Identifier ir-main,7072
ARK ark:/87278/s65d9961
Setname ir_uspace
ID 704976
Reference URL https://collections.lib.utah.edu/ark:/87278/s65d9961
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