Abstract
Dynamical studies in Chemistry (either experimental or theoretical) were the matter of many publications in the past ten years (see ref. [1] for a review). More recently the scope of Chemical Dynamics was extended to organic reactions. The eldest theoretical studies in this field were limited to simplified models of reactions of small molecules (such as are CH3NC → CH3CN [2], K+RI → KI+R where R=CH3 or C2H5 [3], T+CH4 → TH+CH3 or H+CH3T [4], etc…). The potentials used were empirical. The first organic reaction studied with a semi-empirical (CND02) potential was CH2+H2 → CH4 by Wang and Karplus [5]. Finally the optical and geometrical isomerizations of cyclopropane were investigated from a dynamical point of view by Jean and Chapuisat, using an ab initio potential [6]. All these studies were undertaken within the framework of classical mechanics which is known to describe correctly the atomic motions [7].
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Chapuisat, X., Jean, Y. (1979). Recent Theoretical Developments in the Dynamical Study of Mechanistic Details in Organic Reactions. In: Daudel, R., Pullman, A., Salem, L., Veillard, A. (eds) Quantum Theory of Chemical Reactions. Quantum Theory of Chemical Reactions, vol 1. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-9516-1_2
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