Molecular dynamics study of the reaction: H/sub 2/ + OH. -->. H/sub 2/O + H

Conference · Mon Oct 01 04:00:00 EDT 1984

OSTI ID:6448397

Rashed, O; Brown, N J

Classical trajectory calculations have been performed to determine the influence of translational temperature, H/sub 2/ vibrational energy, H/sub 2/ rotational energy, OH vibrational energy, and OH rotational energy on the reaction, H/sub 2/ + OH ..-->.. H/sub 2/O + H. The potential energy surface was a modification of the Schatz-Elgersma analytical fit to the Walsh-Dunning surface. Reactivity increases with translational temperature, and is most strongly influenced by it. Rotational excitation of either or both molecules suppresses reactivity. Vibrational excitation of H/sub 2/ enhances reactivity, and vibrational excitation of OH has no effect. A thermal rate coefficient was computed for the reaction at 1200 and 2000 K. The computed value compares favorably with the experiment at 2000 K, while the agreement at 1200 K is less satisfactory. The agreement between theory and experiment at both temperatures indicates that the potential surface is a reasonable representation of the HHOH potential energy surface.

• Research Organization: Lawrence Berkeley Lab., CA (USA)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6448397
• Report Number(s): LBL-18531; CONF-8410156-1; ON: DE85000624
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400800* -- Combustion
Pyrolysis
& High-Temperature Chemistry
CHEMICAL REACTION KINETICS
ELEMENTS
ENERGY LEVELS
EXCITED STATES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROXYL RADICALS
KINETICS
NONMETALS
OXYGEN COMPOUNDS
RADICALS
REACTION KINETICS
ROTATIONAL STATES
VIBRATIONAL STATES
WATER