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Semiclassical evaluation of kinetic isotope effects in 13-atomic system.
MedLine Citation:
PMID:  23039585     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
The semiclassical instanton approach discussed by Kryvohuz [J. Chem. Phys. 134, 114103 (2011)] is applied to calculate kinetic H/D isotope effect (KIE) of intramolecular hydrogen transfer in cis-1,3-pentadiene. All 33 vibrational degrees of freedom are treated quantum mechanically with semiclassical approximation. Nuclear quantum effects such as tunneling under the barrier and zero-point energy are automatically incorporated in the theory, and are shown to be responsible for the observed appreciable kinetic isotope effect in cis-1,3-pentadiene. Over the barrier passage is also automatically included. Numerical calculations are performed on an empirical valence bond potential energy surface and compared with the previous experimental and theoretical studies. An estimation of heavy-atom (12)C/(13)C KIE in the same system is also provided and the factors contributing to it are discussed.
Authors:
M Kryvohuz; R A Marcus
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-08     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  134107     Citation Subset:  IM    
Affiliation:
Arthur Amos Noyes Laboratory of Chemical Physics, 127-72, California Institute of Technology, Pasadena, California 91125, USA.
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