Journal of Chemical Physics, Vol.103, No.8, 2970-2973, 1995
Cumulative Reaction Probability from Time-Independent Scattering-Theory
The formally exact expression for the cumulative reaction probability, N(E), was first derived by Miller, Schwartz and Tromp (MST) [J. Chem. Phys. 79, 4889 (1983)] from the flux-flux time-dependent expression for the thermal rate constant. We derive the MST formula for N(E) from the time-independent expression for the state-to-state transition probability. Our proof shows that the flux can be calculated at a dividing surface which can be located at any point, including a point where bound states have nonzero probability density.
Keywords:RATE CONSTANTS;QUANTUM