Flat surface study of the Eley--Rideal dynamics of recombinative desorption of hydrogen on a metal surface

Journal Article · Sun Jan 08 04:00:00 EST 1995 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.469456· OSTI ID:7080512

Persson, M ^[1]; Jackson, B ^[2]

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1. Department of Applied Physics, Chalmers University of Technology and Goeteborg University, S-412 96, Goeteborg (Sweden)
2. Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003 (United States)

The dynamics of a direct reaction between a gas phase H atom and an adsorbed H atom, often referred to as an Eley--Rideal mechanism, is explored using a fully three-dimensional flat surface model for Cu(111). The model is based on a flat-surface approximation for a single electronically adiabatic potential energy surface (PES). This reduces the inherently six-dimensional reactive scattering problem (for a rigid surface) to a three-dimensional problem by introducing three constants of motion. The resulting scattering problem is treated quantum mechanically by solving the time-dependent Schroedinger equation, and also by quasiclassical trajectory calculations. We have considered four different model PESs which are all more or less compatible with available knowledge about the interactions between hydrogen atoms and molecules and Cu(111). We have studied the dependence of the reactive cross section and product translational energy and rovibrational state distributions on the kinetic energy and angle of the incident H atom, and the vibrational state of the adsorbed H atom.

• DOE Contract Number: FG02-87ER13744
• OSTI ID: 7080512
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 102:2; 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
ADIABATIC APPROXIMATION
ATOM COLLISIONS
ATOM-ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CHEMICAL REACTIONS
CLASSICAL MECHANICS
COLLISIONS
COPPER
COUPLING
CROSS SECTIONS
DESORPTION
DIFFERENTIAL EQUATIONS
ELEMENTS
ENERGY
ENERGY SPECTRA
EQUATIONS
EQUATIONS OF MOTION
FLUIDS
GASES
HYDROGEN
MANY-DIMENSIONAL CALCULATIONS
MECHANICS
METALS
MOLECULE COLLISIONS
NONMETALS
PARTIAL DIFFERENTIAL EQUATIONS
POTENTIAL ENERGY
QUANTUM MECHANICS
SCHROEDINGER EQUATION
SORPTION
SPECTRA
SURFACES
THREE-DIMENSIONAL CALCULATIONS
TIME DEPENDENCE
TRANSITION ELEMENTS
WAVE EQUATIONS