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

Abstract

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 + H₂ 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 H₂ (v = 0) and its rotational states j = 0–3, and the Cl atom is assumed to be in an electronic Σ 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.