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Semi‐empirical potential energy surfaces for hydrogen‐atom transfer reactions
Author(s) -
Salomon Mark
Publication year - 1970
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550020303
Subject(s) - chemistry , hydrogen atom , kinetic energy , quantum tunnelling , hydrogen , kinetic isotope effect , halide , potential energy , atomic physics , atom (system on chip) , potential energy surface , electron transfer , hydrogen halide , chemical physics , electron , halogen , molecule , inorganic chemistry , deuterium , quantum mechanics , organic chemistry , alkyl , physics , computer science , embedded system
A method for constructing potential energy surfaces previously proposed by the author has been extended to hydrogen transfer reactions between halide, oxygen, and carbon atoms. A qualitative relation was found between the repulsive energy and the number of anti‐bonding electrons. In general, the calculated kinetic isotope effect is in satisfactory agreement with observed values and the contributions by H‐atom tunneling to the rate of reaction is smaller than that obtained from other surfaces.