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

Journal Article · Sat Jun 15 04:00:00 EDT 1985 · J. Chem. Phys.; (United States)

OSTI ID:5566055

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: Applied Science Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• OSTI ID: 5566055
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 82:12; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
COMBUSTION
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
HYDROGEN
HYDROXYL RADICALS
KINETICS
NONMETALS
OXIDATION
RADICALS
REACTION KINETICS
THERMOCHEMICAL PROCESSES
VERY HIGH TEMPERATURE
VIBRATIONAL STATES