Accurate reactive scattering calculations of integral cross sections for the reaction F+H2 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 (Kmax) for high J calculations were tested. Calculations using Kmax2 gave accurate integral cross sections. Computed cross sections using variational CS approximation (KmaxO) were also shown and are correct semi-quantitatively.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry