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Science 17 December 1993:
Vol. 262. no. 5141, pp. 1852 - 1855
DOI: 10.1126/science.262.5141.1852
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Articles

The Transition State of the F + H2 Reaction

David E. Manolopoulos 1, Klaus Stark 2, Hans-Joachim Werner 2, Don W. Arnold 3, Stephen E. Bradforth 4, and Daniel M. Neumark 2

1 Department of Chemistry, University of Nottingham, Nottingham NG7 2RD, United Kingdom
2 Fachbereich Chemie, Universität Bielefeld, Postfach 100131, 33501 Bielefeld, Germany
3 Department of Chemistry, University of California, Berkeley, CA 94720
4 Department of Chemistry, University of Chicago, Chicago, IL 60637

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.

Submitted on August 11, 1993
Accepted on October 15, 1993


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
HF(v' = 3) forward scattering in the F + H2 reaction: Shape resonance and slow-down mechanism.
X. Wang, W. Dong, M. Qiu, Z. Ren, L. Che, D. Dai, X. Wang, X. Yang, Z. Sun, B. Fu, et al. (2008)
PNAS 105, 6227-6231
   Abstract »    Full Text »    PDF »
Nonadiabatic Interactions in the Cl + H2 Reaction Probed by ClH2- and ClD2- Photoelectron Imaging.
E. Garand, J. Zhou, D. E. Manolopoulos, M. H. Alexander, and D. M. Neumark (2008)
Science 319, 72-75
   Abstract »    Full Text »    PDF »
Observation of Feshbach resonances in the F + H2 --> HF + H reaction..
M. Qiu, Z. Ren, L. Che, D. Dai, S. A. Harich, X. Wang, X. Yang, C. Xu, D. Xie, M. Gustafsson, et al. (2006)
Science 311, 1440-1443
   Abstract »    Full Text »    PDF »
From the Cover: Probing the transition state via photoelectron and photodetachment spectroscopy of H3O-.
D. H. Zhang, M. Yang, M. A. Collins, and S.-Y. Lee (2002)
PNAS 99, 11579-11582
   Abstract »    Full Text »    PDF »
Quantum Theory of Chemical Reaction Dynamics.
D. C. Clary (1998)
Science 279, 1879-1882
   Abstract »    Full Text »
Transition States of Chemical Reactions.
G. C. Schatz (1993)
Science 262, 1828-1829
   PDF »


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Science. ISSN 0036-8075 (print), 1095-9203 (online)