Abstract
We describe a method for calculating cross sections for atom plus diatom reactive collisions based on the centrifugal sudden distorted wave (CSDW) approximation. This method is nearly exact at low energies where reactive cross sections are small. Representative CPU times are given for applications of the CSDW method to the Cl + HCl → ClH + Cl reaction using CDC 7600, Cyber 176, Cyber 205, Cray X-MP and Cray-2 computers. We also present differential cross sections for the Cl + HCl reaction and apply a simple semiclassical model which relates these cross sections to the partial wave reaction probabilities, and to the energy dependence of the reaction probabilities for zero total angular momentum. This model explains why the differential cross sections are backward peaked, and why the oscillatory cross sections seen in earlier, more approximate infinite order sudden calculations are not found in the present results at low energy.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 45-53 |
| Number of pages | 9 |
| Journal | Computer Physics Communications |
| Volume | 47 |
| Issue number | 1 |
| DOIs | |
| State | Published - Oct 1987 |
Funding
This research was supported by the Office of Basic Energy Science, Division of Chemical Sciences, US Department of Energy, under contract W-31-109-ENG-38, by NSF Grant CHE-8416026 and by the UK Science and Engineering Research Council. The computations were carried out on the Cray X-MP and Cray-2 computers at the National Magnetic Fusion Energy Computer Center and on the CDC 7600, CDC Cyber 176 and CDC Cyber 205 computers at the University of Manchester Regional Computer Centre.
ASJC Scopus subject areas
- Hardware and Architecture
- General Physics and Astronomy