Electronic Structure of Simple Homonuclear Diatomic Molecules II. Lithium Molecule

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概要

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• Based on LCAO MO CI method, the wave functions of Li_2 in the ground state ^1Σ_T^+ and three lower excited states ^3Σ_u^+, 1^Σ_u^+, and ^3II_u are calculated non-empirically. Calculation is performed at internuclear distances of 4.5, 5.0 and 5.5 a.u. by use of 1s, 2s, and 2p atomic orbitals of Stater type. Further, for the ground state, various approximations are investigated. Among other results, it is to be noted that HL method gives a lower total energy than MO method, and that in CI wave function a configuration corresponding to π-bond appears with an unexpectedly large coefficient. By using these wave functions depth of adiabatic potentials, dissociation energy, and vertical excitation energies are calculated and compared with the observed values. Further, molecular quadrupole moment, gradient of the electric field at each nucleus, and oscillator strengths are calculated. It is found that, in general, CI improves appreciably the values of these quantities calculated by the single configuration. Some of our wave functions are analysed by the population analysis method developed by Mulliken. Finally, we have examined to what extent the virial theorem is satisfied by the present wave functions and the reason for the disagreement is discussed.

• 社団法人日本物理学会の論文
• 1957-12-05

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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• Electronic Structure of the Simple Diatomic Molecules
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