Hydrogen bonding in the binary water/ammonia complex

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dc.citation.journalTitleJournal of Computational Methods in Sciences and Engineering
dc.contributor.authorGuerra, D.
dc.contributor.authorDavid, J.
dc.contributor.authorRestrepo, A.
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:39:31Z
dc.date.available2021-03-23T21:39:31Z
dc.date.issued2014-01-01
dc.description.abstractA detailed study of the interactions leading to stabilization of the NH3(H2O){n =1,2} clusters is presented in this work. The Potential Energy Surface for the trimers was explored using an adapted version of the simulated annealing optimization procedure that produced cluster candidate structures that were further optimized, refined, and characterized at the MP2/6-311++G(d, p) level. Our results indicate that hydrogen bonding of the N-H type is stronger and more covalent than of the O-H type. We provide evidence that suggests that the topological complexity of the electron distributions is directly correlated with cluster stability and that most of the stabilization energy originates in electrostatic and exchange contributions. Our calculated trimerization enthalpy, H° 298-41.75 kJ/mol, is in excellent agreement with the experimental enthalpy of adsorption of NH3 into surface water, reported to be-(41 ± 5) kJ/mol. © 2014-IOS Press.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1714
dc.identifier.doi10.3233/JCM-140487
dc.identifier.issn14727978spa
dc.identifier.issn18758983spa
dc.identifier.otherSCOPUS;2-s2.0-84900413482
dc.identifier.urihttp://hdl.handle.net/10784/27155
dc.language.isoengeng
dc.publisherIOS Press
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84900413482&doi=10.3233%2fJCM-140487&partnerID=40&md5=cacd2e93e25c3fcc0e2847575a1a5495
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1472-7978
dc.sourceJournal of Computational Methods in Sciences and Engineering
dc.subject.keywordEnthalpyeng
dc.subject.keywordHydrogen bondseng
dc.subject.keywordPhysical chemistryeng
dc.subject.keywordQuantum chemistryeng
dc.subject.keywordSimulated annealingeng
dc.subject.keywordAIM analysiseng
dc.subject.keywordAmmonia/watereng
dc.subject.keywordElectron distributionseng
dc.subject.keywordEnthalpy of adsorptioneng
dc.subject.keywordSimulated annealing optimizationeng
dc.subject.keywordStabilization energyeng
dc.subject.keywordStochastic optimizationseng
dc.subject.keywordTopological complexityeng
dc.subject.keywordStabilizationeng
dc.titleHydrogen bonding in the binary water/ammonia complexeng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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