Abstract:Depending upon the force field the anharmonicity correction for kinetic isotope effect calculations, based on simplified reacting systems representing a 1,2 hydride shift, may be large. For example, f...Depending upon the force field the anharmonicity correction for kinetic isotope effect calculations, based on simplified reacting systems representing a 1,2 hydride shift, may be large. For example, for deuterium and tritium kinetic isotope effects, calculated by means of the usual harmonic approximation, the anharmonicity correction is, at 300 K and for a particular force field, 0.74 or 0.66 respectively.Read More
Publication Year: 1974
Publication Date: 1974-01-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 3
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