Variational determination of molecular orbital energies in independent particle models.

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概要

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• A simple construction formalism of molecular orbitals is presented in the context of partitioning of the electronic Hamiltonian. As a consequence of the formalism, a variational method of determining molecular orbital energies is proposed. The method is illustrated with the numerical example for the helium atom, whose result is reasonably meaningful.

• 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

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• A hypervirial theorem aspect of Koopmans' theorem.
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