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Evaluation of triplet repulsion energies

Authors:	T Bérces

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

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–R^o, while R^o and¹V^o are the equilibrium bond length and the spectroscopic dissociation energy, respectively. Parameters and may be estimated from known bond properties. $^3 V = \tfrac{1}{\alpha }^1 V^O \exp ( - 2\beta X)1 + (\beta X)^{2\alpha } ]$ ( X=R–R^o, a R^o ¹V^o , . , .

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