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タイトル: | Transition-density-fragment interaction approach for exciton-coupled circular dichroism spectra. |
著者: | Fujimoto, Kazuhiro J |
著者名の別形: | 藤本, 和宏 |
キーワード: | circular dichroism excited states excitons organic compounds |
発行日: | 28-Sep-2010 |
出版者: | American Institute of Physics |
誌名: | The Journal of chemical physics |
巻: | 133 |
号: | 12 |
論文番号: | 124101 |
抄録: | A transition-density-fragment interaction (TDFI) method for exciton-coupled circular dichroism (ECCD) spectra is proposed. The TDFI method was previously developed for excitation-energy transfer, which led to the successful estimation of the electronic coupling energy between donor and accepter molecules in xanthorhodopsin [K. J. Fujimoto and S. Hayashi, J. Am. Chem. Soc. 131, 14152 (2009)]. In the present study, the TDFI scheme is extended to the ECCD spectral calculation based on the matrix method and is applied to a dimerized retinal (all-trans N-retinylidene-L-alanine Schiff base) chromophore. Compared with the dipole-dipole and transition charge from ESP methods, TDFI has a much improved description of the electronic coupling. In addition, the matrix method combined with TDFI can reduce the computational costs compared with the full quantum-mechanical calculation. These advantages of the present method make it possible to accurately evaluate the CD Cotton effects observed in experiment. |
著作権等: | © 2010 American Institute of Physics |
URI: | http://hdl.handle.net/2433/131807 |
DOI(出版社版): | 10.1063/1.3480015 |
PubMed ID: | 20886918 |
出現コレクション: | 学術雑誌掲載論文等 |
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