Variational calculation of integral cross sections for the reaction F+H 2→HF+H

Abstract

Accurate reactive scattering calculations of integral cross sections for the reaction F+H 2 were carried out by utilizing the latest basis contraction techniques developed for the S matrix Kohn variational method. Convergence with respect to increasing the number of K states ( K max) for high J calculations were tested. Calculations using K max2 gave accurate integral cross sections. Computed cross sections using variational CS approximation ( K maxO) were also shown and are correct semi-quantitatively