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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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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.date.issued2004
dc.date.updated2015-12-11T09:49:24Z
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.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/77779
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.bibliographicCitation.issue5
local.bibliographicCitation.lastpage2404
local.bibliographicCitation.startpage2392
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.contributor.authoruidCollins, Michael, u7801246
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030703 - Reaction Kinetics and Dynamics
local.identifier.ariespublicationMigratedxPub6561
local.identifier.citationvolume120
local.identifier.doi10.1063/1.1637337
local.identifier.scopusID2-s2.0-1442306209
local.type.statusPublished Version

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