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  • 1
    ISSN: 1432-2234
    Keywords: Key words: Nature of bonding for Fe(CO)n(n = 1–3) – Complete-active-space self-consistent-field method – Multireference configuration interaction – Mulliken population analysis – Charge density difference map
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Geometry optimization was performed for the ground states of FeCO, Fe(CO)2, and Fe(CO)3 at various levels of ab initio calculations, and the bond lengths and dissociation energies obtained were in reasonable agreement with experimental results. The nature of bonding was studied for these molecules using a complete-active-space self-consistent-field method. From the Mulliken population analysis, it was found that the traditional donation and back donation mechanism is valid for these molecules, including Fe(CO)3, which has a pyramidal structure.
    Type of Medium: Electronic Resource
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