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Issue 0, 1974
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Anharmonicity correction for kinetic isotope effect calculations involving hydrogen isotopes

Jan Bron 

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.

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Article type: Paper
DOI: 10.1039/F29747000240
Citation: J. Chem. Soc., Faraday Trans. 2, 1974,70, 240-243
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    Anharmonicity correction for kinetic isotope effect calculations involving hydrogen isotopes

    J. Bron, J. Chem. Soc., Faraday Trans. 2, 1974, 70, 240
    DOI: 10.1039/F29747000240

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