Ab Initio Potential Energy Surface by Modified Shepard Interpolation: Application to the CH3+H2→CH4+H Reaction

dc.contributor.author Takata, Takeyuki
dc.contributor.author Taketsugu, Tetsuya
dc.contributor.author Gordon, Mark
dc.contributor.author Hirao, Kimihiko
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T07:54:47.000
dc.date.accessioned 2020-06-30T01:19:28Z
dc.date.available 2020-06-30T01:19:28Z
dc.date.copyright Thu Jan 01 00:00:00 UTC 1998
dc.date.issued 1998-09-01
dc.description.abstract <p>An <em>ab initio</em>potential energy surface for the six-atom reactionCH3+H2→CH4+H was constructed, within C3v symmetry, by a modified Shepard interpolation method proposed recently by Collins et al. Selection of data points for the description of the potential energy surface was performed using both the Collins method and the dynamic reaction path (DRP) method. Although the DRP method is computationally more expensive, additional data points can be determined by just one simulation. Analyses of distributions of the data points, reaction probability, and errors in energy and energy gradients determined by the two different methods suggest a slight advantage for the DRP sampling in comparison with the iterative sampling.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 109 (1998): 4281, and may be found at doi:<a href="http://dx.doi.org/10.1063/1.477032" target="_blank">10.1063/1.477032</a>.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/346/
dc.identifier.articleid 1358
dc.identifier.contextkey 7925021
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/346
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14795
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/346/1998_Gordon_ModifiedShepard.pdf|||Fri Jan 14 23:42:28 UTC 2022
dc.source.uri 10.1063/1.477032
dc.subject.disciplines Chemistry
dc.subject.keywords Potential energy surfaces
dc.subject.keywords Surface reactions
dc.subject.keywords Hydrogen reactions
dc.subject.keywords Interpolation
dc.subject.keywords Ab initio calculations
dc.title Ab Initio Potential Energy Surface by Modified Shepard Interpolation: Application to the CH3+H2→CH4+H Reaction
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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