ON THE CALCULATION AND BEHAVIOR OF THERMAL RATE COEFFICIENTS FOR A CURVE CROSSING SYSTEM

Here is used an expression, obtained from linear response theory, to c arry out model calculations of thermal rate constants for a potential curve crossing system. An illustrative calculation is presented which employs a modified fast Fourier transform to study how the thermal rat e coefficients are affected when non-adiabatic effects are considered. Finally an Arrhenius analysis is performed on the computed thermal ra te coefficients.