Rotational and alignment effects in a multisurface wavepacket calculation for the Cl+H2 reaction

Time-dependent quantum mechanical calculations have been carried out for a total angular momentum J=0 to determine the distribution among product rovibrational states for the reaction Cl+H-2 using product Jacobi coordinates, and including nonadiabatic and spin-orbit couplings between three different potential energy surfaces. Calculations have been performed for the ground vibrational state of H-2 (v=0) and its rotational states j=0-3, and the Cl atom is assumed to be in an electronic Sigma state (the lone electron along the direction of approach). Moreover, calculations for the negative parity block of the J=1, j=1, K=1 state have been carried out to get a picture of the geometry of approach dependence of reactivity.