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...
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| Format: | Conference Paper |
| Language: | English |
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2013
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| Online Access: | https://hdl.handle.net/10356/96006 http://hdl.handle.net/10220/10073 |
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| author | Ehara, Masahiro Lu, Yunpeng Promkatkaew, Malinee Hannongbua, Supa |
| author2 | School of Physical and Mathematical Sciences |
| author_facet | School of Physical and Mathematical Sciences Ehara, Masahiro Lu, Yunpeng Promkatkaew, Malinee Hannongbua, Supa |
| author_sort | Ehara, Masahiro |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T06:15:00Z |
| format | Conference Paper |
| id | ntu-10356/96006 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T06:15:00Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/960062023-02-28T19:17:42Z Electronic structure and optical properties of conjugated molecules : SAC-CI study Ehara, Masahiro Lu, Yunpeng Promkatkaew, Malinee Hannongbua, Supa School of Physical and Mathematical Sciences International Conference Of Computational Methods In Sciences And Engineering (2009 : Rhodes, Greece) DRNTU::Science::Physics::Optics and light 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. Published version 2013-06-07T05:49:35Z 2019-12-06T19:24:19Z 2013-06-07T05:49:35Z 2019-12-06T19:24:19Z 2012 2012 Conference Paper Ehara, M., Lu, Y. P., Promkatkaew, M., & Hannongbua, S. (2012). Electronic structure and optical properties of conjugated molecules: SAC-CI study. International Conference Of Computational Methods In Sciences And Engineering 2009: (ICCMSE 2009), 1504(7), pp.848-851. https://hdl.handle.net/10356/96006 http://hdl.handle.net/10220/10073 10.1063/1.4771827 en © 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. application/pdf |
| spellingShingle | DRNTU::Science::Physics::Optics and light Ehara, Masahiro Lu, Yunpeng Promkatkaew, Malinee Hannongbua, Supa Electronic structure and optical properties of conjugated molecules : SAC-CI study |
| title | Electronic structure and optical properties of conjugated molecules : SAC-CI study |
| title_full | Electronic structure and optical properties of conjugated molecules : SAC-CI study |
| title_fullStr | Electronic structure and optical properties of conjugated molecules : SAC-CI study |
| title_full_unstemmed | Electronic structure and optical properties of conjugated molecules : SAC-CI study |
| title_short | Electronic structure and optical properties of conjugated molecules : SAC-CI study |
| title_sort | electronic structure and optical properties of conjugated molecules sac ci study |
| topic | DRNTU::Science::Physics::Optics and light |
| url | https://hdl.handle.net/10356/96006 http://hdl.handle.net/10220/10073 |
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