The Transition State of the F + H 2 Reaction
- 17 December 1993
- journal article
- other
- Published by American Association for the Advancement of Science (AAAS) in Science
- Vol. 262 (5141) , 1852-1855
- https://doi.org/10.1126/science.262.5141.1852
Abstract
The transition state region of the F + H2 reaction has been studied by photoelectron spectroscopy of FH2–. New para and normal FH2–photoelectron spectra have been measured in refined experiments and are compared here with exact three-dimensional quantum reactive scattering simulations that use an accurate new ab initio potential energy surface for F + H2. The detailed agreement that is obtained between this fully ab initio theory and experiment is unprecedented for the F + H2 reaction and suggests that the transition state region of the F + H2 potential energy surface has finally been understood quantitatively.Keywords
This publication has 49 references indexed in Scilit:
- Assignment of peaks in photodetachment spectra using predicted densities of reactive states: Application to H2F− and D2F−The Journal of Chemical Physics, 1992
- Theoretical study of anion-molecule interactions: hydride + hydrogen fluoride .fwdarw. hydrogen + fluorideThe Journal of Physical Chemistry, 1991
- Negative-ion photodetachment as a probe of bimolecular transition states: the F + H2 reactionFaraday Discussions of the Chemical Society, 1991
- Quantum theory of photodetachment spectra of transition statesThe Journal of Physical Chemistry, 1990
- Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. IV. Discrete variable representation (DVR) basis functions and the analysis of accurate results for F+H2The Journal of Chemical Physics, 1990
- Photodissociation and continuum resonance Raman cross sections and general Franck–Condon intensities from S-matrix Kohn scattering calculations with application to the photoelectron spectrum of H2F−+hν→H2+F, HF+H + e−The Journal of Chemical Physics, 1990
- Theoretical studies of the potential surface for the F+H2→HF+H reactionThe Journal of Chemical Physics, 1988
- Absolute rate coefficients for F+H2 and F+D2 at T=295–765 K.The Journal of Chemical Physics, 1980
- The temperature dependence of absolute rate constants for the F+H2 and F+D2 reactionsThe Journal of Chemical Physics, 1980
- Energy Distribution Among Reaction Products. VI. F+H2, D2The Journal of Chemical Physics, 1972