Abstract
A centrifugal-sudden hyperspherical (CSH) quantum calculation has been carried out for the three-dimensional reaction Cl + HCl → ClH + Cl, using the extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface no. 3 of Persky and Kornweitz (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-Römelt (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 analysed 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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 461-476 |
| Number of pages | 16 |
| Journal | Chemical Physics |
| Volume | 207 |
| Issue number | 2-3 SPEC. ISS. |
| DOIs | |
| State | Published - Jul 1 1996 |
Funding
The support of this research by the UK Engineering and Physical Sciences Research Council and the US Department of Energy, Office of Basic Energy Sciences under contract W-31-109-ENG-38 is gratefully acknowledged. The computations were carried out at the Manchester Computing Centre, UK and the National Center for Supercomputing Applications, USA.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry