Three dimensional quantum mechanical studies of D+H/sub 2/. -->. HD+H reactive scattering. V. Cross sections and rate constants from the adiabatic T matrix theory
The adiabatic T matrix method is used to carry out a three dimensional quantum mechanical calculation for the reactive scattering of D+H/sub 2/ on an ab initio potential surface. Total and differential cross sections as well as final state distributions are obtained. When compared with adiabatic distorted wave results, agreement is good except the present total cross section is larger. When compared with trajectory calculations, agreement is also good except for the threshold behavior and the final state distribution. The rate constants obtained from the present total reaction cross sections are in very good agreement with measurements. With the analysis of the center of mass to laboratory transformation for the trajectory calculations and the comparison between those results and present ones, differential cross sections and final state distributions obtained in the present calculation are also seen to be in agreement with the molecular beam experiment.
- Research Organization:
- Department of Physics, University of California, Riverside, California 92521
- OSTI ID:
- 5597849
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 79:11; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTION KINETICS
COLLISIONS
CROSS SECTIONS
DEUTERIUM
ELEMENTS
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPES
KINETICS
LIGHT NUCLEI
MATRICES
MECHANICS
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
QUANTUM MECHANICS
REACTION KINETICS
S MATRIX
SCATTERING
STABLE ISOTOPES