Electronic structure and optical properties of conjugated molecules : SAC-CI study
Date of Issue2012
International Conference Of Computational Methods In Sciences And Engineering (2009 : Rhodes, Greece)
School of Physical and Mathematical Sciences
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.
DRNTU::Science::Physics::Optics and light
© 2012 American Institute of Physics. his paper was published in International Conference Of Computational Methods In Sciences And Engineering 2009: (ICCMSE 2009) and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following official DOI: [http://dx.doi.org/10.1063/1.4771827]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.