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.
Electronic structure and optical properties of conjugated molecules: SAC-CI study
Masahiro Ehara, Lu Yun-peng, Malinee Promkatkaew, Supa Hannongbua; Electronic structure and optical properties of conjugated molecules: SAC-CI study. AIP Conf. Proc. 10 December 2012; 1504 (1): 848–851. https://doi.org/10.1063/1.4771827
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