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Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule�surface reaction: H 2 + Pt(111)

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Crespos, C; Collins, Michael; Pijper, E; Kroes, G

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The technique to determine the potential energy surface (PES) for a molecule-surface reaction was presented using modified Shepard (MS) interpolation method. The efficiency and accuracy of the interpolation method for an activated multidimensional molecule-surface reactive problem was also analyzed. The efficiency of the interpolation method was tested by using an already existing PES to provide the input data required for the concentration of the new PES. It was shown that the MS interpolation...[Show more]

dc.contributor.authorCrespos, C
dc.contributor.authorCollins, Michael
dc.contributor.authorPijper, E
dc.contributor.authorKroes, G
dc.date.accessioned2015-12-13T22:39:25Z
dc.date.available2015-12-13T22:39:25Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/77779
dc.description.abstractThe technique to determine the potential energy surface (PES) for a molecule-surface reaction was presented using modified Shepard (MS) interpolation method. The efficiency and accuracy of the interpolation method for an activated multidimensional molecule-surface reactive problem was also analyzed. The efficiency of the interpolation method was tested by using an already existing PES to provide the input data required for the concentration of the new PES. It was shown that the MS interpolation method could be used efficiently to yield accurate PES for activated molecule-surface reactions.
dc.publisherAmerican Institute of Physics (AIP)
dc.sourceJournal of Chemical Physics
dc.subjectKeywords: Computer simulation; Interpolation; Mathematical models; Potential energy; Probability; Quantum theory; Surface reactions; Potential energy surfaces (PES); Quantum dynamics; Molecular dynamics
dc.titleApplication of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule�surface reaction: H 2 + Pt(111)
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume120
dc.date.issued2004
local.identifier.absfor030703 - Reaction Kinetics and Dynamics
local.identifier.ariespublicationMigratedxPub6561
local.type.statusPublished Version
local.contributor.affiliationCrespos, C, Leiden University
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPijper, E, Leiden University
local.contributor.affiliationKroes, G, Leiden University
local.bibliographicCitation.issue5
local.bibliographicCitation.startpage2392
local.bibliographicCitation.lastpage2404
local.identifier.doi10.1063/1.1637337
dc.date.updated2015-12-11T09:49:24Z
local.identifier.scopusID2-s2.0-1442306209
CollectionsANU Research Publications

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