Differential Cross Sections from Quantum Calculations on Coupled Ab Initio Potential Energy Surfaces and Scattering Experiments for $\mathrm{C}\mathrm{l}(^{2}P)+{\mathrm{H}}_{2}$ Reactions

Differential Cross Sections from Quantum Calculations on Coupled Ab Initio Potential Energy Surfaces and Scattering Experiments for $C l ({}^{2}P) + H_{2}$ Reactions

N. Balucani, D. Skouteris, L. Cartechini, G. Capozza, E. Segoloni, P. Casavecchia, M. H. Alexander, G. Capecchi, and H.-J. Werner

Phys. Rev. Lett. 91, 013201 – Published 3 July 2003

Abstract

To assess the relative reactivity of the spin-orbit excited state of atomic Cl with molecular hydrogen, we have measured differential cross sections using an atomic Cl beam with a known concentration of the ground and excited spin-orbit states. These are compared with the first determination of the cross sections from quantum mechanical scattering calculations on a set of coupled ab initio potential energy surfaces. The comparison suggests that these surfaces may underestimate the degree of rotational excitation of the HCl products and that the excited spin-orbit state plays a minor role in the reaction.