The dynamics of H[sub 2] dissociation on Cu and Ni surfaces. Mixed quantum-classical studies with all degrees of freedom

Journal Article · Thu Apr 01 04:00:00 EST 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.464873· OSTI ID:6725779

Grueneich, A; Cruz, A J; Jackson, B ^[1]

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1. Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States)

The dissociative adsorption of hydrogen on metals is examined using models which contain all six molecular degrees of freedom. Fully classical studies are implemented, as well as a mixed approach in which three degrees of freedom are treated quantum mechanically, and three classically. Probabilities for dissociation and rovibrational excitation are computed as a function of incident translational energy for both H[sub 2] and D[sub 2] on a reactive Ni surface and a less reactive Cu surface. Two sudden approximations are tested, in which either the center of mass translation parallel to the surface or the azimuthal orientation of the molecule are frozen. The quantum and classical results are compared for the above cases.

• DOE Contract Number: FG02-87ER13744
• OSTI ID: 6725779
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 98:7; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ADSORPTION
CLASSICAL MECHANICS
COPPER
DEUTERIUM
DISSOCIATION
ELEMENTS
ENERGY DEPENDENCE
ENERGY LEVELS
EXCITED STATES
HYDROGEN
HYDROGEN ISOTOPES
INCIDENCE ANGLE
ISOTOPES
LIGHT NUCLEI
MECHANICS
METALS
NICKEL
NONMETALS
NUCLEI
ODD-ODD NUCLEI
QUANTUM MECHANICS
ROTATIONAL STATES
SORPTION
STABLE ISOTOPES
SURFACES
TRANSITION ELEMENTS
VIBRATIONAL STATES