Theoretical characterization of the potential energy surface for H+O/sub 2//r arrow/HO*/sub 2/ /r arrow/HO+O. II. The potential for H atom exchange in HO/sub 2/

Journal Article · Tue Aug 15 00:00:00 EDT 1989 · J. Chem. Phys.; (United States)

OSTI ID:6006881

Walch, S P; Rohlfing, C M

The results of CASSCF/multireference contracted CI calculations with large ANO basis sets are presented for the exchange region of the HO/sub 2/ potential energy surface. The saddle point for H atom exchange is /approx/13 kcal/mol below the energy of H+O/sub 2/; therefore, this region of the surface will be accessible during H+O/sub 2/ recombination and metathesis reactions.

• Research Organization: ELORET Institute, Sunnyvale, California 94087(US); Theoretical Division, Sandia National Laboratories, Livermore, California 94551-0969
• OSTI ID: 6006881
• Journal Information: J. Chem. Phys.; (United States), Vol. 91:4
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HYDROGEN
CHEMICAL REACTION KINETICS
OXYGEN
COMBUSTION
COMBUSTION PRODUCTS
CONFIGURATION INTERACTION
POTENTIAL ENERGY
RADICALS
RECOMBINATION
CHEMICAL REACTIONS
ELEMENTS
ENERGY
KINETICS
NONMETALS
OXIDATION
REACTION KINETICS
THERMOCHEMICAL PROCESSES
400800* - Combustion
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