Wave packet correlation function approach to H2(ν)+H→H+H2(ν′): semiclassical implementation

Scattering matrix elements for the collinear H2(ν)+H→H+H2(ν′) reaction are obtained using a recently developed time-dependent approach to scattering. The correlation function between reactant channel wave packet and product channel wave packet is used to determine the S-matrix elements. The time propagation of the reactant wave packet is performed by the semiclassical method of Herman and Kluk, which is an initial value, uniformly converged method. The agreement between the quantum and semiclassical results is far better than that obtained previously for this system by other semiclassical methods.