Vibrational relaxation of CO (n = 1) in collisions with H/sub 2/. II. Influence of H/sub 2/ rotation
Vibrational relaxation of CO (n/sub 1/ = 1) in collision with ortho, para H/sub 2/ is studied quantum mechanically, with the rotational degree of freedom of H/sub 2/ included. This represents extension of our earlier study (Ref. 11, J. Chem. Phys. 81, 0000 (1984)), where H/sub 2/ was treated as a structureless particle. The potential surface, described in detail in Ref. 11, consists of a SCF part, which includes explicitly the variation with the CO bond distance, and a damped long range dispersion contribution. The relaxation cross sections are calculated within the infinite order sudden approximation (IOSA) for CO rotation and within the coupled states approximation (CSA) for H/sub 2/ rotation. Many of the trends clearly present in the cross sections can be understood in terms of the distorted wave approximation (DWA). The calculated relaxation rates in para H/sub 2/ agree well (within a factor of 2) with the experimental results. However, judging from a limited number of calculated cross sections for relaxation in ortho H/sub 2/, the ortho H/sub 2/ relaxation rates would be comparable in magnitude to the para rates, in disagreement with experiment. Extensive comparison is made with the work of Poulsen and Billing (Ref. 12) and a number of significant, even qualitative differences regarding magnitude of some simultaneous CO vibrational and H/sub 2/ rotational transitions are discussed.
- Research Organization:
- MPI fuer Stroemungsforschung, 3400 Goettingen, West Germany
- OSTI ID:
- 6212926
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 82:1
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
CARBON MONOXIDE
MOLECULE-MOLECULE COLLISIONS
HYDROGEN
QUANTUM MECHANICS
RELAXATION
VIBRATIONAL STATES
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
COLLISIONS
ELEMENTS
ENERGY LEVELS
EXCITED STATES
MECHANICS
MOLECULE COLLISIONS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
640304* - Atomic
Molecular & Chemical Physics- Collision Phenomena