TY - JOUR
T1 - The centrifugal sudden distorted wave method for calculating cross sections for chemical reactions
T2 - Angular distributions for Cl + HCl → ClH + Cl
AU - Schatz, George C.
AU - Amaee, B.
AU - Connor, J. N L
N1 - Funding Information:
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.
PY - 1987/10
Y1 - 1987/10
N2 - 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.
AB - 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.
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U2 - 10.1016/0010-4655(87)90065-8
DO - 10.1016/0010-4655(87)90065-8
M3 - Article
AN - SCOPUS:0002315202
VL - 47
SP - 45
EP - 53
JO - Computer Physics Communications
JF - Computer Physics Communications
SN - 0010-4655
IS - 1
ER -