Exact quantum transition probabilities by the state path sum method: Collinear F + H2reaction
- 1 February 1975
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 29 (2) , 347-355
- https://doi.org/10.1080/00268977500100291
Abstract
Exact quantum mechanical transition probabilities have been calculated for the collinear F + H2 →H + HF reaction by the State Path Sum method. The potential energy surface used is based on the ab initio SCF CI surface of Bender et al. For the energy range considered, four product channels are open. Pronounced level inversion is found. The dominant transition is the 3 ←0 one. It has a resonance-like energy dependence which is similar to that for the 2 ←0 transition. The 1 ←0 and 0 ←0 transition probabilities are negligible. These results are compared with those of Wu et al. and Schatz et al. who use semi-empirical LEPS surfaces.Keywords
This publication has 24 references indexed in Scilit:
- Integral equation approach to collinear reactive scattering: A + BC → AB + CThe Journal of Chemical Physics, 1974
- The relation of chemical potentials and reactivity studied by a state path sumMolecular Physics, 1974
- Potential surface dependence of vibrationally inelastic collisions between He and H2The Journal of Chemical Physics, 1974
- Comparison of transition state theory and quantum mechanical reaction probabilities for the reaction H2 + F→H + HFThe Journal of Chemical Physics, 1974
- Monte Carlo calculations of reaction rates and energy distribution among reaction products. II. H+HF(v) → H2 (v′) + F and H+HF(v) → HF(v′) + HThe Journal of Chemical Physics, 1973
- Monte Carlo trajectories: Dynamics of the reaction F+D2 on a semiempirical valence-bond potential energy surfaceThe Journal of Chemical Physics, 1973
- Monte Carlo Calculations of Reaction Rates and Energy Distributions Among Reaction Products. I. F+H2→HF+HThe Journal of Chemical Physics, 1972
- Potential Energy Surface Including Electron Correlation for F + H 2 → FH + H: Refined Linear SurfaceScience, 1972
- Classical Dynamics of the Reaction of Fluorine Atoms with Hydrogen Molecules. II. Dependence on the Potential Energy SurfaceThe Journal of Chemical Physics, 1972
- Kinetic Energy of Ions Produced by Photoionization of HF and F2The Journal of Chemical Physics, 1971