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Please use this identifier to cite or link to this item: http://dspace.mediu.edu.my:8181/xmlui/handle/123456789/4126
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dc.creatorAndrade Antônio V. M. de-
dc.creatorCosta Jr. Nivan B. da-
dc.creatorSimas Alfredo M.-
dc.creatorLongo Ricardo L.-
dc.creatorMalta Oscar L.-
dc.creatorSá Gilberto F. de-
dc.date1998-
dc.date.accessioned2013-05-30T10:40:09Z-
dc.date.available2013-05-30T10:40:09Z-
dc.date.issued2013-05-30-
dc.identifierhttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421998000100009-
dc.identifierhttp://www.doaj.org/doaj?func=openurl&genre=article&issn=01004042&date=1998&volume=21&issue=1&spage=51-
dc.identifier.urihttp://koha.mediu.edu.my:8181/jspui/handle/123456789/4126-
dc.descriptionRecentlly, we have proposed the representation of lanthanides within AM1 as sparkles for the purpose of obtaing ground state geometries of their complexes. We tested our quantum chemical sparkle model (SMLC/AM1) for the prediction of the crystallographic structure of complexes with coordination number nine, eight and seven. A technique is introduced for the theoretical prediction of eletronic spectra of the organic part of lanthanide complexes by replacing the metal ion by a point charge with the ligands held in their positions as determined by the SMLC/AM1, and by computing the theoretical spectra via the intermediate neglect of differential overlap/spectroscopic-configuration interaction (INDO/S-CI).-
dc.publisherSociedade Brasileira de Química-
dc.sourceQuímica Nova-
dc.subjectsparkle model-
dc.subjectlanthanide complexes-
dc.subjecteletronic spectra-
dc.titleUma metodologia para o projeto teórico de conversores moleculares de luz-
Appears in Collections:Chemistry

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