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Semi-empirical potential energy surfaces for hydrogen-atom transfer reactions (1970)

Salomon, Mark

New York, NY : Wiley-Blackwell

International Journal of Chemical Kinetics 2 (1970), S. 175-184

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ISSN: 0538-8068

Keywords: Chemistry ; Physics Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/kin.550020303

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