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Science 13 September 1996:
Vol. 273. no. 5281, pp. 1519 - 1522
DOI: 10.1126/science.273.5281.1519
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Reports

Dynamics of the Simplest Chlorine Atom Reaction: An Experimental and Theoretical Study

M. Alagia, N. Balucani, L. Cartechini, P. Casavecchia, * E. H. van Kleef, G. G. Volpi, F. J. Aoiz, * L. Bañares, D. W. Schwenke, T. C. Allison, S. L. Mielke, D. G. Truhlar *

Angular distributions and time-of-flight spectra for the reaction Cl + H2 rightarrow  HCl + H obtained from a high-resolution, crossed-molecular beam experiment were compared to differential cross sections calculated by both converged quantum mechanical scattering and quasi-classical trajectory methods. Good agreement was found between the experimental results and each theoretical prediction. The results demonstrate that excellent agreement can be obtained between state-of-the-art simulations and experiments for the detailed dynamical properties of this prototype chlorine atom reaction.

M. Alagia, N. Balucani, L. Cartechini, P. Casavecchia, E. H. van Kleef, G. G. Volpi, Dipartimento di Chimica, Universita di Perugia, 06100 Perugia, Italy.
F. J. Aoiz and L. Bañares, Departamento de Química Física, Facultad de Química, Universidad Complutense, 28040 Madrid, Spain.
D. W. Schwenke, NASA Ames Research Center, Mail Stop 230-3, Moffett Field, CA 94035, USA.
T. C. Allison, S. L. Mielke, D. G. Truhlar, Department of Chemistry, Chemical Physics Program, and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455, USA.
*   To whom correspondence should be addressed.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
The Extent of Non-Born-Oppenheimer Coupling in the Reaction of Cl(2P) with para-H2.
X. Wang, W. Dong, C. Xiao, L. Che, Z. Ren, D. Dai, X. Wang, P. Casavecchia, X. Yang, B. Jiang, et al. (2008)
Science 322, 573-576
   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
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Mode-Specific Energy Disposal in the Four-Atom Reaction OH + D2 rightarrow HOD + D.
B. R. Strazisar, C. Lin, and H. Floyd Davis (2000)
Science 290, 958-961
   Abstract »    Full Text »
van der Waals Interactions in the Cl + HD Reaction.
D. Skouteris, D. E. Manolopoulos, W. Bian, H. Werner, L. Lai, and K. Liu (1999)
Science 286, 1713-1716
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