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QCT study of isotopic effects in H + HBr abstraction and exchange reactions
Author(s) -
Tiňo Jozef,
Urban Ján,
Klimo Viliam
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560380227
Subject(s) - deuterium , chemistry , excited state , hypersurface , hydrogen atom abstraction , hydrogen , kinetic isotope effect , chemical reaction , computational chemistry , atomic physics , physics , organic chemistry , mathematical analysis , mathematics
The method of quasi‐classical trajectories on an LEPS hypersurface was used for studying the influence of the exchange of one or both of the hydrogen atoms for deuterium in the reaction H 1 + H 2 Br. As expected, the reaction cross sections of the exchange and abstraction reactions were found to increase if H 1 was replaced by D and decrease if H 2 was replaced by deuterium. A similar change in the reaction cross sections have also been observed for vibrationally excited reactants. The distribution of vibrational (rotational) energy is related to the ω e ( B e ) values of the respective reactants and products.