A rigorous treatment of reactive scattering on a single adiabatic potential energy surface

A rigorous adiabatic kinetic energy operator has been derived for general adiabatic bimolecular chemical reactions. Three regions, i.e. the reactant, coupling and product regions, are classified in the configuration space by the character of the potential energy surfaces. It is shown that the present adiabatic kinetic energy operator is different from the commonly adopted form only in the coupling region. In addition, the total wavefunction in the reactant and product region includes only single channel information and can be directly used to obtain the state-to-state reaction probability.