CAN WE "MEASURE" A POTENTIAL ENERGY SURFACE FOR A GAS-SURFACE SYSTEM?

S. Holloway and G.R. Darling
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S. Holloway: Surface Science Research Centre and Department of Chemistry, University of Liverpool, PO Box 147, Liverpool L69 3BX, UK
G.R. Darling: Surface Science Research Centre and Department of Chemistry, University of Liverpool, PO Box 147, Liverpool L69 3BX, UK

Surface Review and Letters (SRL), 1994, vol. 01, issue 01, 115-127

Abstract: One of the prime motivations for performing experimental studies of dynamical processes at the gas-solid interface is to increase our understanding of the microscopic forces that govern the molecular motion. In this review we examine the links between scattering and adsorption probabilities and potential energy surfaces that have been obtained from all electron total energy calculations. To make the link it is necessary to perform large scale molecular simulations. Examples are presented for two different sorts of processes giving rise to dissociative adsorption: one in which a molecular state occurs and the other being direct dissociation. We comment on the state-of-the-art potential energy calculations and show that there are still some problems in calculating the absolute energetics of dissociation but that it may be possible to calculate reliable reaction paths and topologies.

Date: 1994
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DOI: 10.1142/S0218625X9400014X

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