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

• Published in: Science (American Association for the Advancement of Science) Vol. 273; no. 5281; pp. 1519 - 1522
• Main Authors: Alagia, M., Balucani, N., Cartechini, L., Casavecchia, P., van Kleef, E. H., Volpi, G. G., Aoiz, F. J., Bañares, L., Schwenke, D. W., Allison, T. C., Mielke, S. L., Truhlar, D. G.
• Format: Journal Article
• Language: English
• Published: Washington, DC American Society for the Advancement of Science 13.09.1996; American Association for the Advancement of Science; The American Association for the Advancement of Science
• Subjects: Angular distribution; Atoms; Chemical reactions; Chemistry; Chlorine; Cosmic microwave background radiation; Energy; Exact sciences and technology; General and physical chemistry; Grants; Kinetics; Organic Chemistry; Physics; Rotation; Rotational states; Theory of reactions, general kinetics; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Trajectories; Velocity distribution; Hydrogen Chlorides; Atom molecule reaction; Hydrogen; Time of flight spectrometer; Theoretical study; Angular distribution; Chlorine Atoms; Experimental study
• ISSN: 0036-8075; 1095-9203
• DOI: 10.1126/science.273.5281.1519

Angular distributions and time-of-flight spectra for the reaction Cl + H$_2 \rightarrow$ 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.