Electronic Structure of Simple Homonuclear Diatomic Molecules : I. Oxygen Molecule

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概要

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• The wave functions of the ground state and several lower excited states of O_2 and O_2^+ are calculated non-empirically at R = 2.3a.u. by LCAO MO method, where all sixteen electrons are taken into consideration and Slater type 1s, 2s, and 2p atomic orbitals are used. For the ground state of O_2, various approximate treatments are investigated. Further for ^1<Δ>_g, ^1<Σ>^+_g, ^1<Σ>^-_u, ^3<Σ>^+_u, and ^3<Σ>^-_u states improved calculations are performed by mixing several configurations. By using the wave functions thus obtained, dissociation energy D_e, excitation energies ΔE, molecular quadrupole moment Q, magnetic hyperfine structure parameters <ψ^2(0)> and <P_2/γ^3>, oscillator strengths f, diamagnetic second order Zeeman term X_<dia>, and polarizabilities α_// and α_2 are calculated and compared with the observed values. The results are found to be improved appreciably by mixing a small number of configurations. Finally, several of the wave functions of the O_2 ground state are analyzed by the population analysis method developed by Mulliken.

• 社団法人日本物理学会の論文
• 1957-06-05

著者

• Kotani Masao

  Department Of Physics University Of Tokyo

• Kotani Masao

  Department Of Physics Faculty Of Science University Of Tokyo

• ISHIGURO Eiichi

  Department of Physics, Faculty of Science, Ochanomizu University

• Mizuno Yukio

  Department Of Physics University Of Tokyo

• KAYAMA Kunihusa

  Department of Physics, University of Tokyo

• Ishiguro Eiichi

  Department Of Physics Faculty Of Science Ochanomizu University

• Kayama Kunihusa

  Department Of Physics University Of Tokyo

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