Recalibration of a single-valued double many-body expansion potential energy surface for ground-state HO sub 2 and dynamics calculations for the O + OH yields O sub 2 + H reaction

Journal Article · Thu Oct 18 04:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100384a019· OSTI ID:6257729

Pastrana, M R; Quintales, L A.M.; Brandao, J; Varandas, A J.C. ^[1]

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1. Universidade de Coimbra (Portugal)

The authors report a new single-valued potential energy surface for the ground state of HO{sub 2} from the double many-body expansion (DMBE) method. This new surface conforms with the three-body energy of recent ab initio CAS SCF/CCI calculations semiempirically corrected by the DMBE-SEC method and reproduces the most accurate estimates of the experimental dissociation energy, equilibrium geometry, and quadratic force constants for the hydroperoxyl radical. Using this new HO{sub 2} (DMBE IV) potential energy function, exploratory dynamics calculations of the O + OH {yields} O{sub 2} + H reaction have also been carried out by the quasiclassical trajectory method. Thermal rate coefficients are reported for T = 250, 1,250, and 2,250 K that are shown to be in good agreement with the best reported measurements.

• OSTI ID: 6257729
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:21; ISSN JPCHA; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
54 ENVIRONMENTAL SCIENCES
540110
ATMOSPHERIC CHEMISTRY
CALCULATION METHODS
CHEMICAL REACTIONS
CHEMISTRY
COMBUSTION
ELEMENTS
ENERGY
ENERGY LEVELS
GROUND STATES
HYDROPEROXY RADICALS
NONMETALS
OXIDATION
OXYGEN
POTENTIAL ENERGY
RADICALS
TEMPERATURE DEPENDENCE
THERMOCHEMICAL PROCESSES