An application of RPA theory to conjugated systems in the excited states |
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| Authors: | Kazuo Kitaura Kichisuke Nishimoto |
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| Affiliation: | (1) Department of Chemistry, Osaka City University, Sumiyoshi-Ku, Osaka, Japan |
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| Abstract: | In order to obtain a relationship between the molecular dimension and the correlation effect, RPA method has been applied to the calculation of electronic transition energies of linear polyenes. It has been found that the effect of electron correlation on the excitation energy decreases with increasing the size of molecule. The calculated oscillator strengths are remarkably improved by RPA calculation. |
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| Keywords: | RPA calculation Conjugated systems Polyenes Transition energies |
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