Ab initio calculations of some rotational kinetic isotope effects
Conference
·
OSTI ID:141262
- Univ. of California, Los Angeles, CA (United States)
The deuterium kinetic isotope effect for cis/trans isomerization of several molecules has been studied using ab initio calculations. The magnitude of the rotational kinetic isotope effect is discussed, in the context of its origins, its temperature dependence, and substituent effects.
- OSTI ID:
- 141262
- Report Number(s):
- CONF-930304--
- Country of Publication:
- United States
- Language:
- English
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