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Potential energy surfaces for gas-surface reactions

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Frankcombe, Terry; Collins, Michael

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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.

dc.contributor.authorFrankcombe, Terry
dc.contributor.authorCollins, Michael
dc.date.accessioned2015-12-10T22:50:37Z
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/1885/58697
dc.description.abstractA 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.
dc.publisherRoyal Society of Chemistry
dc.sourcePhysical Chemistry Chemical Physics
dc.titlePotential energy surfaces for gas-surface reactions
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume13
dc.date.issued2011
local.identifier.absfor030703 - Reaction Kinetics and Dynamics
local.identifier.ariespublicationu4005981xPUB454
local.type.statusPublished Version
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue18
local.bibliographicCitation.startpage8379
local.bibliographicCitation.lastpage8391
local.identifier.doi10.1039/c0cp01843k
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2015-12-10T07:19:28Z
local.identifier.scopusID2-s2.0-79955382555
local.identifier.thomsonID000289954300033
CollectionsANU Research Publications

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