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Growing multiconfigurational potential energy surfaces with applications to X+H₂ (X=C,N,O) reactions

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dc.contributor.authorNetzloff, Heather M.
dc.contributor.authorCollins, Michael A.
dc.contributor.authorGordon, Mark S.
dc.date.accessioned2015-10-06T23:36:42Z
dc.date.available2015-10-06T23:36:42Z
dc.date.issued2006-04-19
dc.date.updated2015-12-12T07:55:01Z
dc.description.abstractA previously developed method, based on a Shepard interpolation procedure to automatically construct a quantum mechanical potential energy surface (PES), is extended to the construction of multiple potential energy surfaces using multiconfigurational wave functions. These calculations are accomplished with the interface of the PES-building program, GROW, and the GAMESS suite of electronic structure programs. The efficient computation of multiconfigurational self-consistent field surfaces is illustrated with the C + H2, N + H2, and O + H2 reactions.
dc.description.sponsorshipThis work was supported by a National Science Foundation Foreign Travel Grant and a Fulbright Senior Scholar Award to one of the authors M.S.G. and by a grant from the Air Force Office of Scientific Research to one of the authors M.S.G. . Another author H.M.N. was supported by a Department of Energy Computational Science Graduate Fellowship.en_AU
dc.identifier.issn0021-9606en_AU
dc.identifier.urihttp://hdl.handle.net/1885/15784
dc.publisherAmerican Institute of Physics
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 7/10/15). Copyright 2006 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.2185641
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Electronic structure programs; Multiconfigurational wave functions; PES-building program; Potential energy surface (PES); Computation theory; Electromagnetic waves; Electronic structure; Interpolation; Quantum theory; Reaction kinetics; Potential energy
dc.titleGrowing multiconfigurational potential energy surfaces with applications to X+H₂ (X=C,N,O) reactions
dc.typeJournal article
local.bibliographicCitation.issue15en_AU
local.bibliographicCitation.lastpage12
local.bibliographicCitation.startpage154104en_AU
local.contributor.affiliationNetzloff, Heather, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.affiliationCollins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National Universityen_AU
local.contributor.affiliationGordon, Mark S, Iowa State University, United States of Americaen_AU
local.contributor.authoruidu4364752en_AU
local.description.notesImported from ARIESen_AU
local.description.refereedYes
local.identifier.absfor030703en_AU
local.identifier.ariespublicationMigratedxPub13640en_AU
local.identifier.citationvolume124en_AU
local.identifier.doi10.1063/1.2185641en_AU
local.identifier.scopusID2-s2.0-34547554873
local.publisher.urlhttps://www.aip.org/en_AU
local.type.statusPublished Versionen_AU

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