Structural characterization of the (methanol)4 potential energy surface

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dc.citation.journalTitleJournal Of Physical Chemistry A
dc.contributor.authorDavid, Jorge
dc.contributor.authorGuerra, Doris
dc.contributor.authorRestrepo, Albeiro
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:39:00Z
dc.date.available2021-03-23T21:39:00Z
dc.date.issued2009-09-24
dc.description.abstractIn this paper, we report the geometries and properties of the structural isomers obtained from a random walk of the potential energy surface (PES) of the methanol tetramer. Thirty-three structures were obtained after B3LYP/6-31+g* optimization of 94 candidate structures generated from a stochastic search of the PM3 conformational space. The random search was carried out using a recently proposed modified Metropolis acceptance test in the simulated annealing (SA) procedure. Corrections for the basis set superposition error (BSSE) show improvements on the binding energies of the clusters in an average of approximately 2.0 kcal/mol, while geometries are predicted to be less sensitive to BSSE corrections. MP2/aug-cc-pvdz calculations on representative structures did not change the geometries but predicted better binding energies. Highly correlated CCSD(T) energies were calculated on the B3LYP and MP2 stationary points and used to establish relative stabilities. We report several new conformations and group the structures into six distinct geometrical motifs. Only the cyclic tetramers with four primary hydrogen bonds in the same plane are predicted to have significant populations. Secondary hydrogen bonds, those for which the donated proton comes from an alkyl group, lead to a rich conformational space.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1434
dc.identifier.doi10.1021/jp9041099
dc.identifier.issn10895639spa
dc.identifier.issn15205215spa
dc.identifier.otherWOS;000269746200004
dc.identifier.otherPUBMED;19711934
dc.identifier.otherSCOPUS;2-s2.0-70349249414
dc.identifier.urihttp://hdl.handle.net/10784/27130
dc.language.isoengeng
dc.publisherAMER CHEMICAL SOC
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-70349249414&doi=10.1021%2fjp9041099&partnerID=40&md5=cb944e3b68e95aeddaafb6e65f8b140c
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1089-5639
dc.sourceJournal Of Physical Chemistry A
dc.subject.keywordAcceptance testseng
dc.subject.keywordAlkyl groupseng
dc.subject.keywordBasis set superposition errorseng
dc.subject.keywordCCSDeng
dc.subject.keywordConformational spaceeng
dc.subject.keywordCyclic tetramerseng
dc.subject.keywordHighly-correlatedeng
dc.subject.keywordRandom searcheseng
dc.subject.keywordRandom Walkeng
dc.subject.keywordRelative stabilitieseng
dc.subject.keywordStationary pointseng
dc.subject.keywordStochastic searcheng
dc.subject.keywordStructural characterizationeng
dc.subject.keywordStructural isomerseng
dc.subject.keywordTetramerseng
dc.subject.keywordBinding siteseng
dc.subject.keywordGeometryeng
dc.subject.keywordHydrogeneng
dc.subject.keywordHydrogen bondseng
dc.subject.keywordIsomerseng
dc.subject.keywordMethanoleng
dc.subject.keywordNuclear energyeng
dc.subject.keywordPotential energyeng
dc.subject.keywordPotential energy surfaceseng
dc.subject.keywordQuantum chemistryeng
dc.subject.keywordSimulated annealingeng
dc.subject.keywordStructural optimizationeng
dc.subject.keywordBinding energyeng
dc.subject.keywordmethanoleng
dc.subject.keywordarticleeng
dc.subject.keywordchemical modeleng
dc.subject.keywordchemical structureeng
dc.subject.keywordchemistryeng
dc.subject.keywordcomputer simulationeng
dc.subject.keywordhydrogen bondeng
dc.subject.keywordisomerismeng
dc.subject.keywordsurface propertyeng
dc.subject.keywordComputer Simulationeng
dc.subject.keywordHydrogen Bondingeng
dc.subject.keywordIsomerismeng
dc.subject.keywordMethanoleng
dc.subject.keywordModelseng
dc.subject.keywordChemicaleng
dc.subject.keywordMolecular Structureeng
dc.subject.keywordSurface Propertieseng
dc.titleStructural characterization of the (methanol)4 potential energy surfaceeng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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