| dc.creator |
Andrade Antônio V. M. de |
|
| dc.creator |
Costa Jr. Nivan B. da |
|
| dc.creator |
Simas Alfredo M. |
|
| dc.creator |
Longo Ricardo L. |
|
| dc.creator |
Malta Oscar L. |
|
| dc.creator |
Sá Gilberto F. de |
|
| dc.date |
1998 |
|
| dc.date.accessioned |
2013-05-30T10:40:09Z |
|
| dc.date.available |
2013-05-30T10:40:09Z |
|
| dc.date.issued |
2013-05-30 |
|
| dc.identifier |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40421998000100009 |
|
| dc.identifier |
http://www.doaj.org/doaj?func=openurl&genre=article&issn=01004042&date=1998&volume=21&issue=1&spage=51 |
|
| dc.identifier.uri |
http://koha.mediu.edu.my:8181/jspui/handle/123456789/4126 |
|
| dc.description |
Recentlly, 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.publisher |
Sociedade Brasileira de Química |
|
| dc.source |
Química Nova |
|
| dc.subject |
sparkle model |
|
| dc.subject |
lanthanide complexes |
|
| dc.subject |
eletronic spectra |
|
| dc.title |
Uma metodologia para o projeto teórico de conversores moleculares de luz |
|