Theoretical calculations of heavy-atom isotope effects
β Scribed by Piotr Paneth
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 972 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0097-8485
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The validity of arbitrarily increasing the mass of the exchanged atom when calculating reduced-dimensionality three-dimensional quantum cross sections for heavy-heavy-light reactions has been investigated by considering, as a case study, the Li + FH+LiF+ H system. This exchanged-atom isotopic effect
## Abstract A convenient approach to compute kinetic isotope effects (KIEs) in condensed phase chemical reactions is via path integrals (PIs). Usually, the primitive approximation is used in PI simulations, although such quantum simulations are computationally demanding. The efficiency of PI simula
Received ia BSA 9 l&y 1974; raoeiwd in UK for pablioation 6 An6unt 1974) Although heavy-atom isotope effects have been widely used in mechanistic studies of substitution reactions, little work has been reported 2 on their use in studies of elimination reactions . In the latter, studies of these effe