Mixed quantum-classical studies of H sub 2 dissociation on metals: Dependence upon molecular geometry and dimensionality
Journal Article
·
· Journal of Chemical Physics; (USA)
- Department of Chemistry, University of Massachusetts, Amherst, MA 01003 (US)
A mixed quantum-classical model is used to compute the probability for dissociation and rotational excitation for H{sub 2}, HD, and D{sub 2} scattered from a Ni surface. The vibrational coordinate, the polar orientation angle, and the center of mass translation of the molecule normal to the surface are treated quantum mechanically using 3D spectral grid/fast Fourier transform techniques. The remaining degrees of freedom are treated classically. The dissociation probabilities are computed as a function of molecular kinetic energy and compared with those determined in a previous 2D study. An increase in rotational excitation coincides with an increase in dissociation as predicted by a recently developed analytical model. The dependence of the dissociation and rotational excitation probabilities on initial internal molecular state, molecular orientation, and surface impact site are also examined.
- DOE Contract Number:
- FG02-87ER13744
- OSTI ID:
- 5645808
- Journal Information:
- Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 94:8; ISSN JCPSA; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Journal Article
·
Wed Mar 31 23:00:00 EST 1993
· Journal of Chemical Physics; (United States)
·
OSTI ID:6725779
Dissociative adsorption of H[sub 2] on Cu(110): A mixed quantum-classical study
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Fri Apr 15 00:00:00 EDT 1994
· Journal of Chemical Physics; (United States)
·
OSTI ID:5042514
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Thesis/Dissertation
·
Thu Dec 31 23:00:00 EST 1992
·
OSTI ID:7206664
Related Subjects
656003* -- Condensed Matter Physics-- Interactions between Beams & Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COLLISIONS
DEUTERIDES
DEUTERIUM
DEUTERIUM COMPOUNDS
DISSOCIATION
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
METALS
MOLECULE COLLISIONS
NICKEL
NONMETALS
NUCLEI
ODD-ODD NUCLEI
PROBABILITY
ROTATIONAL STATES
STABLE ISOTOPES
SURFACE PROPERTIES
TRANSITION ELEMENTS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COLLISIONS
DEUTERIDES
DEUTERIUM
DEUTERIUM COMPOUNDS
DISSOCIATION
ELEMENTS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITATION
EXCITED STATES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
METALS
MOLECULE COLLISIONS
NICKEL
NONMETALS
NUCLEI
ODD-ODD NUCLEI
PROBABILITY
ROTATIONAL STATES
STABLE ISOTOPES
SURFACE PROPERTIES
TRANSITION ELEMENTS