Scattering matrix elements for the fine structure transition B(2P1/2)+H2(j=0)↔B(2P3/2)+H2(j=0)

Scattering matrix elements for the fine structure transition B(2P1/2)+H2(j=0)↔B(2P3/2)+H2(j=0) are computed using a new application of the time dependent Channel Packet Method adapted for use with coupled potential energy surfaces. Using this approach, reactant and product channel packets are first prepared in the asymptotic limit on the 2P1/2 and 2P3/2 electronic surfaces. The channel packets are then propagated in time using the split operator method extended to include a unitary transformation between the diabatic and adiabatic representations. Scattering matrix elements are computed from the Fourier transform of the correlation function between the evolving channel packets.