Relationships between the third-order reactivity indicators in chemical density-functional theory

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dc.contributor.authorCardenas, Carlos
dc.contributor.authorEchegaray, Eleonora
dc.contributor.authorChakraborty, Debajit
dc.contributor.authorAnderson, James S. M.
dc.contributor.authorAyers, Paul W.
dc.date.accessioned2024-01-10T12:08:08Z
dc.date.available2024-01-10T12:08:08Z
dc.date.issued2009
dc.description.abstractRelationships between third-order reactivity indicators in the closed system [N, v(r)], open system [mu, v(r)], and density [rho(r)] pictures are derived. Our method of derivation unifies and extends known results. Among the relationships is a link between the third-order response of the energy to changes in the density and the quadratic response of the density to changes in external potential. This provides a link between hyperpolarizability and the system's sensitivity to changes in electron density. The dual descriptor is a unifying feature of many of the formulas we derive.
dc.description.funderNSERC
dc.description.funderSharcnet
dc.description.funderSloan Foundation
dc.description.funderCanada Research Chairs
dc.description.funderCanadian office of Foreign Affairs and International Trade
dc.fechaingreso.objetodigital2024-05-06
dc.format.extent9 páginas
dc.fuente.origenWOS
dc.identifier.doi10.1063/1.3151599
dc.identifier.eissn1089-7690
dc.identifier.issn0021-9606
dc.identifier.pubmedidMEDLINE:19566140
dc.identifier.urihttps://doi.org/10.1063/1.3151599
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/76361
dc.identifier.wosidWOS:000267600400006
dc.information.autorucQuímica;Echegaray E;S/I;119880
dc.issue.numero24
dc.language.isoen
dc.nota.accesocontenido parcial
dc.publisherAMER INST PHYSICS
dc.revistaJOURNAL OF CHEMICAL PHYSICS
dc.rightsacceso restringido
dc.subjectchemical reactions
dc.subjectdensity functional theory
dc.subjectreaction kinetics theory
dc.subjectMINIMUM POLARIZABILITY PRINCIPLES
dc.subjectNONTOTALLY SYMMETRIC VIBRATIONS
dc.subjectHARD/SOFT ACID/BASE PRINCIPLE
dc.subjectFRONTIER-CONTROLLED REACTIONS
dc.subjectEXCITED ELECTRONIC STATES
dc.subjectWOODWARD-HOFFMANN RULES
dc.subjectMAXIMUM HARDNESS
dc.subjectFUKUI FUNCTION
dc.subjectSOFT ACIDS
dc.subjectLOCAL HARDNESS
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleRelationships between the third-order reactivity indicators in chemical density-functional theory
dc.typeartículo
dc.volumen130
sipa.codpersvinculados119880
sipa.indexWOS
sipa.indexScopus
sipa.trazabilidadCarga SIPA;09-01-2024
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