Electronic structure and optical properties of conjugated molecules : SAC-CI study
Electronic structure and optical properties of some organic conjugated molecules, chelating hetero-atomic conjugated ligands and some derivatives of the UVB blocking cinnamates, have been investigated by the SAC-CI method. The absorption and emission spectra of these molecules have been reproduced i...
| Hoofdauteurs: | , , , |
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| Andere auteurs: | |
| Formaat: | Conference Paper |
| Taal: | English |
| Gepubliceerd in: |
2013
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| Onderwerpen: | |
| Online toegang: | https://hdl.handle.net/10356/96006 http://hdl.handle.net/10220/10073 |
| Samenvatting: | Electronic structure and optical properties of some organic conjugated molecules, chelating hetero-atomic conjugated ligands and some derivatives of the UVB blocking cinnamates, have been investigated by the SAC-CI method. The absorption and emission spectra of these molecules have been reproduced in high accuracy. The excited-state geometry relaxation was interpret based on the electrostatic force theory. The present work provides a useful basis for the theoretical design predicting the optical properties of the molecules. |
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