抄録
The wave functions of the ground state and several lower excited states of O2 and O2+ are calculated non-empirically at R=2.3 a.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 O2, various approximate treatments are investigated. Further for 1Δg, 1∑g+, 1∑u−, 3∑u+, and 3∑u− states improved calculations are performed by mixing several configurations. By using the wave functions thus obtained, dissociation energy De, excitation energies ΔE, molecular quadrupole moment Q, magnetic hyperfine structure parameters ⟨ψ2(0)⟩ and ⟨P2⁄r3⟩, oscillator strengths f, diamagnetic second order Zeeman term χdia., and polarizabilities α\varparallel and α⊥ 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 O2 ground state are analyzed by the population analysis method developed by Mulliken.
