Converged quantum dynamics calculations for the F+H2 reaction on the well-studied M5 potential-energy surface
- 15 June 1989
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 90 (12) , 7608-7609
- https://doi.org/10.1063/1.456197
Abstract
We present converged quantum dynamics calculations for the reaction F+H2(vi=0)→HF(vf=0,1,2,3)+H, where vi and vf denote initial and final vibrational quantum numbers, on potential‐energy surface no. 5 of Muckerman.Keywords
This publication has 17 references indexed in Scilit:
- Comparison of classical simulations of the H + H2 reaction to accurate quantum mechanical state-to-state partial cross sections with total angular momenta J = 0-4 and to experiment for all JJournal of the American Chemical Society, 1989
- Quantum Mechanical Calculations of Vibrational Population Inversion in Chemical Reactions: Numerically Exact-Amplitude-Density Study of theBr Reactive SystemPhysical Review Letters, 1988
- Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisionsThe Journal of Physical Chemistry, 1988
- Effect of orbital and rotational angular momentum averaging on branching ratios of dynamical resonances in the reaction H+p-H2→o-H2+HChemical Physics Letters, 1988
- Accurate three-dimensional quantum scattering calculations for F+H2→HF+HThe Journal of Chemical Physics, 1988
- Theoretical studies of the potential surface for the F+H2→HF+H reactionThe Journal of Chemical Physics, 1988
- Variational basis-set calculations of accurate quantum mechanical reaction probabilitiesThe Journal of Physical Chemistry, 1987
- ℒ2Calculations of accurate quantal-dynamical reactive scattering transition probabilities and their use to test semiclassical applicationsFaraday Discussions of the Chemical Society, 1987
- .SCRIPTL.2 solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) .fwdarw. HD + HThe Journal of Physical Chemistry, 1986
- On distributed Gaussian bases for simple model multidimensional vibrational problemsThe Journal of Chemical Physics, 1986