Centrifugal-sudden hyperspherical study of Cl + HCl {r_arrow} ClH + Cl reaction dynamics on "tight-bend" and "loose-bend" potential energy surfaces.
A centrifugal-sudden hyperspherical (CSH) quantum calculation has been carried out for the three-dimensional reaction CI + HCl {yields} ClH + Cl, using the extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface no. 3 of Persky and Komweitz (PK3), which is an example of a 'tight-bend' surface. Quantities calculated include: state-to-state and cumulative reaction probabilities, and differential and integral cross sections. Comparison is made with CSH results from the 'loose-bend' LEPS surface of Bondi-Connor-Manz-Roemelt (BCMR). Three simple models are used to understand qualitatively trends in the computed results from the PK3 and BCMR surfaces: (1) a classical hard-sphere model, which describes collisions of the reactants, (2) a J shift approximation for the reaction probabilities, where J is the total angular momentum quantum number, (3) a semi-classical optical model for the reactive differential cross sections. In addition, the angular distributions are analyzed by an (asymptotic) nearside-farside (NF) theory in order to extract their physical content. The NF analysis shows that high frequency oscillations in the forward-angle scattering are an interference effect caused by a resonance.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- ER
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 937849
- Report Number(s):
- ANL/CHM/JA-21828
- Journal Information:
- Chem. Phys., Journal Name: Chem. Phys. Journal Issue: 2-3 ; Jul. 1, 1996 Vol. 207; ISSN CMPHC2; ISSN 0301-0104
- Country of Publication:
- United States
- Language:
- ENGLISH
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