Density functional studies of molecular polarizabilities. Part 2: Fulvene

dc.creatorHinchliffe, Alan
dc.creatorSoscún, Humberto
dc.date2011-03-21
dc.date.accessioned2022-11-04T22:56:19Z
dc.date.available2022-11-04T22:56:19Z
dc.identifierhttps://produccioncientificaluz.org/index.php/ciencia/article/view/8834
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/5129202
dc.descriptionWe report accurate Ab Initio studies of the dipole polarizabilities of fulvene at both the Hartree Fock HF and density functional (BLYP formulation) levels of theory. The molecular geometry was optimized with the following basis sets; STO-3G, 6-3 lG, 6-3 lG* and the dipole polarizability calculated with the corresponding geometry at both the HF and BLYP levels of theory. The molecular geometry was then optimized at the HF/6-311G(3d,2p) leve1 of theory, and dipole polarizabilities were calculated using this geometry using both HF and BLYP methods. The BLYP procedure gives small but significant differences from the corresponding HF results. We also give AMI, MNDO and PM3 polarizability calculations for comparison.es-ES
dc.formatapplication/pdf
dc.languagespa
dc.publisherFacultad Experimental de Ciencias de la Universidad del Zuliaes-ES
dc.relationhttps://produccioncientificaluz.org/index.php/ciencia/article/view/8834/8824
dc.rightsDerechos de autor 2016 Cienciaes-ES
dc.sourceCiencia; Vol. 5 Núm. 3es-ES
dc.source1315-2076
dc.subjectab initioes-ES
dc.subjectdensity functionales-ES
dc.subjectdipole polarizabilityes-ES
dc.subjectfulvenees-ES
dc.titleDensity functional studies of molecular polarizabilities. Part 2: Fulvenees-ES
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion


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