1974•Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical PhysicsRequires access
Anharmonicity correction for kinetic isotope effect calculations involving hydrogen isotopes
Jan Bron
Open publisher page 3 citations
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, 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.