Interaction of π-Electrons in the Acetylene Molecule

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概要

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• The acetylene molecule has been treated as a system of four π-electrons, and its lower excited energy levels have been calculated using both MO method with configuration interaction and the HL method including ionic-hompolar resonance. The Slater 2pπ atomic orbirals with effective charge 3.18 have been used in each calculation. The results show that the effects of configuration interaction in the MO case or of resonance in the HL case on the energy levels are fairly large, amounting to several electron volts. It is found that the lower "vertical " excitation energies from the 1^Σ_g^+ ground state are 4.88 eV (3^Σ_u^+), 6.27 eV (3^⊿_u) and 7.59 eV (3^Σ_u^-, 1^Σ_u^-), and so on. The effects of the eonfiguration interaction and of the ionic-homopolar resonance are discussed in connection with the interrelation between the MO wave functions and the HL ones.

• 理論物理学刊行会の論文

著者

• Nakamura Takashi

  Department of Cardiology, Saiseikai Shigaken Hospital

• OHNO Kimio

  Department of Chemistry, Faculty of Science, Hokkaido University

• Ohno Kimio

  Department Of Chemistry Faculty Of Science Hokkaido University

• Ohno Kimio

  Department Of Physics Faculty Of Science University Of Tokyo

• KOTANI Masao

  Department of Physics, Faculty of Science, University of Tokyo

• HIJIKATA Katsunori

  University of Electro-Communications

• Kotani Masao

  Department Of Physics Faculty Of Science University Of Tokyo

• Nakamura Takashi

  Department Of Cardiology Saiseikai Shiga Hospital

• Nakamura T.

  Department Of Bio-engineering Nagaoka University Of Technology

• Hijikata Katsunori

  University of Electro-Communication

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