Electronic structure of polyacetylene with bonded oxygen

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorLavarda, Francisco Carlos
dc.creatorGalvão, Douglas S.
dc.creatorLaks, Bernardo
dc.date2014-05-27T11:17:28Z
dc.date2016-10-25T18:12:57Z
dc.date2014-05-27T11:17:28Z
dc.date2016-10-25T18:12:57Z
dc.date1992-09-01
dc.date.accessioned2017-04-06T00:44:06Z
dc.date.available2017-04-06T00:44:06Z
dc.identifierSynthetic Metals, v. 51, n. 1-3, p. 175-178, 1992.
dc.identifier0379-6779
dc.identifierhttp://hdl.handle.net/11449/64261
dc.identifierhttp://acervodigital.unesp.br/handle/11449/64261
dc.identifier10.1016/0379-6779(92)90268-N
dc.identifier2-s2.0-0026912144
dc.identifierhttp://dx.doi.org/10.1016/0379-6779(92)90268-N
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/886158
dc.descriptionIn this work we have studied the electronic structure of finite polyacetylene chains with structural oxygen-bonding models following data from 13C-NMR experiments. We have used a combination of Austin Method One and Hydrogenic Atoms in Molecules version 3 methods to perform geometric and spectroscopic calculations. Our results show that the electronically-active states are generally unaffected by the incorporation of oxygen. © 1992.
dc.languageeng
dc.relationSynthetic Metals
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectElectronic properties
dc.subjectMathematical models
dc.subjectMolecular structure
dc.subjectOxygen
dc.subjectPhysical chemistry
dc.subjectSolid state physics
dc.subjectCharge transfer mechanism
dc.subjectElectronic structure
dc.subjectOxygen bonding
dc.subjectPolyacetylene chains
dc.subjectPolyacetylenes
dc.titleElectronic structure of polyacetylene with bonded oxygen
dc.typeOtro


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