Theoretical characterization of the minimum energy path for the reaction H+O/sub 2/. -->. HO*/sub 2/. -->. HO+O

Journal Article · Sun May 15 00:00:00 EDT 1988 · J. Chem. Phys.; (United States)

OSTI ID:5325456

Walch, S P; Rohlfing, C M; Melius, C F; Bauschlicher, Jr, C W

The potential energy surface for the reaction H+O/sub 2/..-->..HO/sup *//sub 2/ ..-->..HO+O has been characterized in the vicinity of the minimum energy path using CASSCF/contracted CI calculations with a basis set which is triple zeta valence quality plus three sets of polarization functions. CASSCF/CI calculations were carried out along the CCI minimum energy path. The latter calculation shows essentially no barrier for addition of an H atom to O/sub 2/, in agreement with predictions made in earlier studies. The potential surface for recombination of OH and O is complicated by a crossing, at r/sub OO/ approx. =5.5a/sub 0/, between the surface for electrostatic (OH dipole--O quadrupole) interaction and that for the formation of an O--O chemical bond. This surface crossing results in a small (approx. =0.5 kcal/mol) barrier.

• Research Organization: ELORET Institute, Sunnyvale, California 94087
• OSTI ID: 5325456
• Journal Information: J. Chem. Phys.; (United States), Vol. 88:10
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HYDROGEN
CHEMICAL REACTION KINETICS
COMBUSTION PRODUCTS
HYDROXYL RADICALS
CHEMICAL REACTION YIELD
OXYGEN
COMBUSTION
POTENTIAL ENERGY
CHEMICAL REACTIONS
ELEMENTS
ENERGY
KINETICS
NONMETALS
OXIDATION
RADICALS
REACTION KINETICS
THERMOCHEMICAL PROCESSES
YIELDS
400201* - Chemical & Physicochemical Properties
400800 - Combustion
Pyrolysis
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