Cumulative Reaction Probabilities of Cl+H2 from Quantum Scattering Calculations and Evaluation of Thermal Rate Constant

Abstract

We report the cumulative reaction probabilities (CRP) of the three-dimensional Cl+H2 → H+HCl calculated on the Stern-Persky-Klein potential energy surface, using the generalized Newton variational principle, for total angular momentum J = 0, over a total reaction energy range from 9 to 19 kcal/mol. The relation between CRP and reaction rate constants, as well as the calculation for complete reaction rates (summed over all J), bypassing the direct calculation of the CRP's for J>0, are also discussed.