✦ LIBER ✦
Semi-empirical potential energy surfaces for hydrogen-atom transfer reactions
✍ Scribed by Mark Salomon
- Publisher
- John Wiley and Sons
- Year
- 1970
- Tongue
- English
- Weight
- 404 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0538-8066
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
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.