Realistic HO/sub 2/(X tilde/sup 2/A'') potential energy surface from the double many-body expansion method

Journal Article · Thu Jun 30 04:00:00 EDT 1988 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100324a010· OSTI ID:6480161

Varandas, A J.C.; Brandao, J; Quintales, L A.M.

A double many-body expansion potential energy surface reported previously for HO/sub 2/(X tilde/sup 2/A'') and referred to here as DMBE I is modified to produce thermal rate coefficients for the reaction O + OH ..-->.. O/sub 2/ + H in good agreement with experiment. This new potential energy surface will be referred to as DMBE II. By further imposition that the potential function should reproduce the experimental spectroscopic force field data for the hydroperoxyl radical, another potential energy surface has been obtained, DMBE III. Both of these improved DMBE II and DMBE III potential energy surfaces preserve the functional form used previously for DMBE I except for the long-range O ... OH electrostatic interaction, which is defined in the spirit of a more satisfactory adiabatic theory.

• Research Organization: Universidade de Coimbra (Portugal)
• OSTI ID: 6480161
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:13; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHEMICAL REACTION KINETICS
DATA
ELECTRONIC STRUCTURE
ENERGY
ENERGY LEVELS
GROUND STATES
HARTREE-FOCK METHOD
HYDROPEROXY RADICALS
INFORMATION
KINETICS
MANY-BODY PROBLEM
NUMERICAL DATA
POTENTIAL ENERGY
RADICALS
REACTION KINETICS
THEORETICAL DATA