Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT

ABSTRACT - Internet Electron. J. Mol. Des. January 2003, Volume 2, Number 1, 50-54

Hartree-Fock Equation for Hole States: Extension of the Variational Meaning of Koopmans' Theorem to Many-Electron Ionization Katsuhisa Ohta, Yuki Kamimae, and Yukie Okuyama Internet Electron. J. Mol. Des. 2003, 2, 50-54

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Abstract:
Koopmans' theorem not only provides a numerical method to calculate approximate ionization potential energies but also has another variational meaning. We have shown that an extension of the variational meaning of the theorem to many-electron ionization processes leads naturally to the SCF equation for hole orbitals. In this paper the Hartree-Fock equation for hole states is derived using the variational method. The variational meaning of Koopmans' theorem has been extended to many-electron ionization processes. The obtained equation corresponds to the Hartree-Fock equation for hole states. Koopmans' theorem has been recognized as one of the expressions of the general variational duality between the electronic and the hole states.

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