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A classical interpretation of the Dirac–Van Vleck spin version of valence bond theory is used to obtain a classical model for electronic degrees of freedom within the valence bond framework. The approach is illustrated by deriving the explicit forms of the classical Hamiltonians, involving electronic and heavy particle degrees of freedom, for the H–H2, F–H2, and O–H2 systems. It is also shown how the initial conditions for both electronic and heavy particle degrees of freedom are chosen to carry out a classical trajectory simulation of collision processes. The attractive feature of this model is that it is as easily applicable to electronically nonadiabatic processes as it is to adiabatic ones.

Classical trajectory models for electronically nonadiabatic collision processes: A classical valence bond model for electronic degrees of freedom