Nonspherical Potential due to Orbital Polarization and Its Effect in Atoms : Approach to Hund's Second Rule in Terms of One-Electron Picture(Atomic and molecular physics)

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概要

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• The exchange-correlation functional composed of the Xα-exchange energy and the new type of correlation energy E_M is assumed in order to study the effect of the nonspherical spatial distribution of electrons and the degeneracy of the total energy for states with the different M_L values in the electronic open-shell configuration l^N (l=p, d) of atom, where N is the number of electrons in the open shell characterized by directional quantum number l, M_L is an expectation value of the z-component L_z of total angular momentum, and E_M depends on M_L. Nonspherical quantities such as electron density and one-electron effective potential are made from the partially filled occupation obeying Hund's first rule in the open shell, and the Kohn-Sham equation is solved by the self-consistent degenerate first-order perturbation theory. Then, the parameters included in E_M are succinctly and conveniently determined by imposing the appropriate conditions of degeneracy on the orbital and total energies. These methods are applied to the first-row and 3d transition atoms. Numerically self-consistent results, in which the final occupied orbitals agree with the starting ones used for the construction of electron density, are obtained, and the energies are reasonably acceptable since the occupied orbitals are more low-lying than the empty ones. Furthermore, the degeneracy of total energy with respect to M_L is also obtained.

• 社団法人日本物理学会の論文
• 2008-12-15

著者

• NARITA Akira

  Division of Applied Mathematics, Akita National College of Technology

• Narita Akira

  Division Of Applied Mathematics Akita National College Of Technology

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• Nonspherical Potential due to Orbital Polarization and Its Effect in Atoms : Approach to Hund's Second Rule in Terms of One-Electron Picture(Atomic and molecular physics)

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