Computational study of chemical reaction dynamics: quantum study of selected atom-diatomic molecule reactions involving hydrogen, oxygen, and nitrogen. Final report 1 June 1976--31 May 1978

Technical Report · Fri Jul 14 04:00:00 EDT 1978

OSTI ID:6487462

Wolken, G Jr

The natural collision coordinate theory of quantum reactive scattering was generalized to reactions of the form AB+C in which the reaction intermediate could be nonlinear. An approximation to the NCC kinetic energy operator was employed which systematically reduces to that of Wyatt when applied to a linear intermediate. A scattering code developed previously was modified to compute the many additional terms required in the kinetic energy. The resulting code is the present state-of-the-art in the application of quantum reactive scattering theory to general bimolecular reactions. The new code was tested by application to the H + H/sub 2/ and F + H/sub 2/ reactions, and then applied to the H + O/sub 2/ combustion reaction. Many new results were obtained which should aid the understanding of microscopic processes, many of which are difficult to study experimentally. (Author)

• Research Organization: Battelle Columbus Labs., OH (USA)
• OSTI ID: 6487462
• Report Number(s): AD-A-057457
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640304 -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTION KINETICS
COLLISIONS
COMPUTER CALCULATIONS
CRYOGENIC FLUIDS
ELEMENTS
FLUIDS
HYDROGEN
KINETICS
MOLECULE COLLISIONS
NITROGEN
NONMETALS
OXYGEN
REACTION KINETICS