A simple, predictive, retreat coordinate model has been developed for the calculation of vibrational distributions in exothermic atom transfer reactions. Reaction is assumed to take place over a BEBO (bond energy–bond order) potential energy surface and the relative contributions made by attractive and repulsive release are assessed. The method has been applied to three types of reaction system, X + HY, H + XY and X + YZ.
J. P. Simons and P. W. Tasker, J. Chem. Soc., Faraday Trans. 2, 1974, 70, 1496 DOI: 10.1039/F29747001496
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