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Potential energy surfaces for gas-surface reactions

Frankcombe, Terry; Collins, Michael

Description

A method for constructing the potential energy surface for reactions of a molecule with the surface of cleaved non-conducting crystals is reported. The method uses systematic fragmentation to express the total potential in terms of potential energy surfaces which describe reactions of relatively small molecules in the gas phase. The approach is illustrated by an application to the reaction of hydrogen atoms with a hydrogen-terminated silicon(111) surface.

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
URI: http://hdl.handle.net/1885/58697
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/c0cp01843k

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