Spin–orbit effects in the reaction of F(2P) with H2
- 8 October 1998
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 109 (14), 5710-5713
- https://doi.org/10.1063/1.477192
Abstract
We report the first scattering calculations for the F+H2 reaction based on ab initio potential energy surfaces (PES's) and an exact treatment of spin-orbit and Coriolis coupling. The probability of reaction of F*(2P1/2) is less than 10% of that for F(2P3/2) and the overall features of the scattering are well represented by calculations on the lowest electronic PES. © 1998 American Institute of PhysicsKeywords
This publication has 23 references indexed in Scilit:
- Time-dependent quantum simulations of FH2− photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral speciesChemical Physics Letters, 1997
- Ab Initio Simulation of Molecular Beam Experiments for the F + H2 → HF + H ReactionThe Journal of Physical Chemistry A, 1997
- Vibrationally and rotationally resolved angular distributions for F+H2→HF(ν,j)+H reactive scatteringThe Journal of Chemical Physics, 1997
- THE MARLOW MEDAL LECTURE The dynamics of the F+H2 reactionJournal of the Chemical Society, Faraday Transactions, 1997
- Quantum mechanical angular distributions for the F+H2 reactionThe Journal of Chemical Physics, 1996
- An accurate multireference configuration interaction calculation of the potential energy surface for the F+H2→HF+H reactionThe Journal of Chemical Physics, 1996
- Integral and differential state-to-state cross-sections for the reactions F+D2(v i=0,j i)→DF(v f,j f)+D: A comparison between three-dimensional quantum mechanical and experimental resultsThe Journal of Chemical Physics, 1996
- A high resolution crossed molecular beam investigation of the absolute cross sections and product rotational states for the reaction F+D2 (v i=0; j i=0,1)→DF(v f;j f)+DThe Journal of Chemical Physics, 1994
- The Transition State of the F + H 2 ReactionScience, 1993
- Molecular beam studies of the F+D2 and F+HD reactionsThe Journal of Chemical Physics, 1985