Balance in forces acting on electrons in molecules.

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概要

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• The force theorem is generalized by using the spin-specified momentum operator in the hypervirial theorem. A theorem consequent on this concerns a balance in forces acting on up- and down- spin electrons. The theorem is expected to be useful for examining accuracy of approximate wave functions for open-shell molecules.

• 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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