Abstract
The diabatic surface model of Evans is discussed as a physically grounded model for chemical reactivity. The essential component of Evans’ model (which was originally strictly empirical) is shown to be the Heisenberg hamiltonian and its projection onto reactant and product spin couplings. An implementation of this model is described within the formalism of effective hamiltonian theory. It is argued that this model can describe reactivity problems involving muti-bond reactions as well as ionic reactions.
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Robb, M.A., Bernardi, F. (1989). Adiabatic and Diabatic Surfaces in the Treatment of Chemical Reactivity I Theory. In: Beltrán, J., Csizmadia, I.G. (eds) New Theoretical Concepts for Understanding Organic Reactions. NATO ASI Series, vol 267. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2313-3_5
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DOI: https://doi.org/10.1007/978-94-009-2313-3_5
Publisher Name: Springer, Dordrecht
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