A Green's Function Method for Calculation of Electronic States of pi-Electron Systems

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概要

• 論文の詳細を見る

• This paper presents a Green's function approach to the calculation of the pi-electronic states of molecules. The Green's functions are written in terms of the molecular orbital. Physical quantities are more easily treated in this approach than the previous method using the AO scheme. Formulae for the excitation and the ground state energies are obtained by RPA. Using the semi-empirical parameters, several examples are calculated. However, the well-known instability in RPA appears when the excitation and the ground state energies are calculated with the non-empirical parameters. From the viewpoint of diagramatic method, we discuss how this instability can be removed by introducing doubly excited configurations and renormalization of orbital energies.

• 理論物理学刊行会の論文
• 1975-08-25

著者

• Toyoda Kaoru

  Department Of Applied Physics Faculty Of Engineering Osaka City University

• Iwai Takeshi

  Department Of Applied Physics Faculty Of Engineering Osaka City University

• TANIMOTO Osamu

  Department of Applied Physics, Faculty of Engineering Osaka City University

• Tanimoto Osamu

  Department Of Applied Physics Faculty Of Engineering Osaka City University

• IWAI Takeshi

  Department of Applied Physics, Faculty of Engineering Osaka City University

• TOYODA Kaoru

  Department of Applied Physics, Faculty of Engineering Osaka City University

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