Excitation Energies in π-Electron Systems : Application of Green's Function Method with Second-Order Perturbaton Terms
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概要
- 論文の詳細を見る
We propose a recipe for obtaining molecular excitation energies by Green's function method, considering up to second-order perturbation terms in the Dyson diagram for a polarization propagator. It is found that when only the first-order Green's function is taken into account our treatment is in accord with the random phase approximation method (RPA). The RPA method has such a deficiency that it sometimes yields a triplet instability, and our proposed method including the second-order Green's function aims to improve that point. The numerical results for benzene show that the method is promising for calculations of the excitation energies of π-electron systems.
- 理論物理学刊行会の論文
- 1976-06-25
著者
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NARITA Shinji
Science and Engineering Research Institute, Doshisha University
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Narita Susumu
Department Of Chemistry Faculty Of Textile Science And Technology Shinshu University
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Yamaguchi Kenji
Department Of Chemistry Tokyo University Of Education
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NAKAYAMA Mitsunobu
Department of Chemistry, Tokyo University of Education
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Nakayama Mitsunobu
Department Of Chemistry Tokyo University Of Education
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NARITA Susumu
Department of Chemistry, Tokyo University of Education
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I′haya Yasumasa
Department of Materials Science, The University of Electro-Communications
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