Quantum reactive scattering via the /ital S/-matrix version of the Kohn variational principle: Differential and integral cross sections for D+H/sub 2/ /r arrow/HD+H
A comprehensive survey of the quantum scattering methodology that results from applying the /ital S/-matrix version of the Kohn variational principle to the reactive scattering formulation given by Miller (J. Chem. Phys. /bold 50/, 407 (1969)) is presented. Results of calculations using this approach are reported for the reaction D+H/sub 2/ /r arrow/HD+H. The 3-d calculations include total angular momentum values from /ital J/=0 up to 31 in order to obtain converged integral and differential cross sections over a wide range of energy (0.4--1.35 eV total energy). Results are given for reaction probabilities for individual values of /ital J/, integral and differential cross sections for a number of energies, and state-to-state rate constants (i.e., a Boltzmann average over translational energy), and comparisons are made to a variety of different experimental results. A particularly interesting qualitative feature which is observed in the calculations is that the /ital energy//ital dependence/ of the differential cross section in the /ital backward/ /ital direction/ (/theta/=180/degree/) shows a resonance structure (due to a short-lived DH/sub 2/ collision complex) which is very similar to that in the /ital J/=0 reaction probability. This resonance structure does not appear in the energy dependence of the integral cross section, being averaged out by the sum over /ital J/.
- Research Organization:
- Department of Chemistry, University of California, and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (US)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 5961397
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 91:3; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201 -- Chemical & Physicochemical Properties
640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTIONS
COLLISIONS
CROSS SECTIONS
DEUTERIUM
DIFFERENTIAL CROSS SECTIONS
ELEMENTS
HYDROGEN
HYDROGEN ISOTOPES
INTEGRAL CROSS SECTIONS
ISOTOPES
LIGHT NUCLEI
MATRICES
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
S MATRIX
STABLE ISOTOPES
VARIATIONAL METHODS