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Evaluation of triplet repulsion energies

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Abstract

The equation\(^3 V = \tfrac{1}{\alpha }^1 V^O \exp ( - 2\beta X)[1 + (\beta X)^{2\alpha } ]\) is suggested for predicting triplet repulsion energies. X=R−Ro, while Ro and1Vo are the equilibrium bond length and the spectroscopic dissociation energy, respectively. Parameters α and β may be estimated from known bond properties.

Abstract

Предложено уравнение\(^3 V = \tfrac{1}{\alpha }^1 V^O \exp ( - 2\beta X)[1 + (\beta X)^{2\alpha } ]\) для предсказания энергий триплетного отталкнвания (где X=R−Ro, a Ro и1Vo обозначают равновесную длину связи и спектроскопическую энергию диссоциации, соответственно. Параметры α и β могут быть получены, исходя из литературных о свойствах свяэи.

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  1. Reaction Kinetics Research Group, Hungarian Academy of Sciences, 6701 Szeged, P.O. Box 105, Hungary

    T. Bérces

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  1. T. Bérces
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Bérces, T. Evaluation of triplet repulsion energies. React Kinet Catal Lett 7, 379–385 (1977). https://doi.org/10.1007/BF02073824

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  • DOI: https://doi.org/10.1007/BF02073824

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