Elongation method for calculating excited states of aromatic molecules embedded in polymers |
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| Authors: | Vladimir Pomogaev Feng Long Gu Anna Pomogaeva Yuriko Aoki |
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| Affiliation: | 1. Department of Molecular and Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6–1 Kasuga‐Park, Fukuoka 816‐8580, Japan;2. Interdisciplinary Graduate School of Engineering Science, Kyushu University, 6–1 Kasuga‐Park, Fukuoka 816‐8580, Japan;3. Japan Science and Technology Agency, CREST, 4–1‐8 Hon‐Chou, Kawaguchi, Saitama 332‐0012, Japan |
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| Abstract: | Photophysical properties of polyethylene structures embedding aromatic fragments (benzene, anthracene, 4‐dicyanomethylene‐4H‐pyran, tryptophan, and estradiol) responsible for existence lowest electronically excited states were studied by new technique involving the elongation method applied to quantum‐chemical calculations. Absorption spectra and some photophysical properties were obtained. The comparison between the elongation and the conventional calculations was made, and it is shown that the elongation method is a powerful tool to determine the excited states as well as optical properties for large systems. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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| Keywords: | excited states elongation method configuration interaction chromophore fragments absorption spectra |
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