A hypervirial theorem aspect of Koopmans' theorem.

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概要

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• Koopmans' theorem is interpreted as a hypervirial theorem requirement; the implication of Koopmans' theorem is thereby clarified. A hypervirial theorem standpoint gives a physically sound ground to a leading correction of Koopmans' relation. Attention is paid to the orbital ambiguity associated with the correction, a possible utilization of the ambiguity being suggested.

• 公益社団法人 日本化学会の論文

著者

• ISIHARA Makoto

  Department of General Education, Shotoku Gakuen Women's Junior College

関連論文

• Superdelocalizabilities of Linear Chains
• The Hartree-Fock and electron-hole potential methods from a hypervirial theorem standpoint.
• Variational determination of molecular orbital energies in independent particle models.
• The hypervirial condition upon Coulson-Longuet-Higgins polarizabilities in the Hueckel model.
• Cubic relation between thermodynamic functions and natural variables for chemical thermodynamic systems.
• A hypervirial theorem aspect of Koopmans' theorem.
• Balance in forces acting on electrons in molecules.

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