Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF6

Hiroshi Morita, Hiromi Nakai, Pasquale Tomasello, Hiroshi Nakatsuji

    Research output: Contribution to journalArticle

    3 Citations (Scopus)

    Abstract

    The SAC (symmetry adapted cluster) and SAC-CI (SAC-configuration interaction) theories were used to calculate the ground and ionized states of MoF6. Compared with the results of previous theoretical studies, the present SAC-CI results are in good agreement with experimental data. We clearly show the effects of the electron correlation and ligand-polarization functions. In this molecule, the ligand polarization even affects the HF orbitals. These polarization functions make the electron density of the ligands expand toward the central metal, which leads not only to a stabilization of the total energy, but also to a destabilization of the valence orbital energies. These changes can be explained by changes in the one- and two-electron integrals. On the other hand, the correlation effect makes the electron density of the ligands expand outwards. This is an inverse effect of the polarization functions.

    Original languageEnglish
    Pages (from-to)1893-1899
    Number of pages7
    JournalBulletin of the Chemical Society of Japan
    Volume69
    Issue number7
    Publication statusPublished - 1996

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    Electronic structure
    Polarization
    Ligands
    Carrier concentration
    Electron correlations
    Electrons
    Stabilization
    Metals
    Molecules

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

    Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF6 . / Morita, Hiroshi; Nakai, Hiromi; Tomasello, Pasquale; Nakatsuji, Hiroshi.

    In: Bulletin of the Chemical Society of Japan, Vol. 69, No. 7, 1996, p. 1893-1899.

    Research output: Contribution to journalArticle

    Morita, Hiroshi ; Nakai, Hiromi ; Tomasello, Pasquale ; Nakatsuji, Hiroshi. / Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF6 In: Bulletin of the Chemical Society of Japan. 1996 ; Vol. 69, No. 7. pp. 1893-1899.
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    abstract = "The SAC (symmetry adapted cluster) and SAC-CI (SAC-configuration interaction) theories were used to calculate the ground and ionized states of MoF6. Compared with the results of previous theoretical studies, the present SAC-CI results are in good agreement with experimental data. We clearly show the effects of the electron correlation and ligand-polarization functions. In this molecule, the ligand polarization even affects the HF orbitals. These polarization functions make the electron density of the ligands expand toward the central metal, which leads not only to a stabilization of the total energy, but also to a destabilization of the valence orbital energies. These changes can be explained by changes in the one- and two-electron integrals. On the other hand, the correlation effect makes the electron density of the ligands expand outwards. This is an inverse effect of the polarization functions.",
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