Wave packet calculations for the Cl + H₂ reaction

Abstract

Abstract Time‐dependent quantum mechanical calculations have been carried out to estimate the convergence with the total angular momentum quantum number J of the reactive cross‐sections for the reaction Cl + H 2 using product Jacobi coordinates. The potential energy surface used for the calculations is that of Capecchi and Werner (to be published) developed recently. The theoretical predictions are compared with results of previous theoretical studies. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004