Calculation of reaction probabilities using wavepackets

The cumulative reaction probability for a bimolecular chemical reaction is expressed in terms of a set of Fourier transforms of scaler wavepacket correlation functions. The formulae are derived from the quantum mechanical trace formalism of W.H. Miller and co-workers obtained from a correlation function analysis. The technique is applied to the three-dimensional H+H2 reaction and the computer memory required is compared with recent developments in this area.