Rotational and alignment effects in a wave packet 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. Calculations have been performed for the ground vibrational state of H, (v = 0) and its rotational states j = 0-3. 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. (C) 2004 Wiley Periodicals, Inc.