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  • 1
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 452-458 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Fe2 molecule is a typical transition metal dimer which has a rather large dissociation energy and a small bond distance compared with the inter-nuclear distance in the crystalline metal. We have investigated the Fe2 molecule with multireference self-consistent-field (MCSCF) and multireference configuration interaction (CI) calculations. The dissociation energy (De), the equilibrium nuclear distance (Re), and the zero-point frequency (ωe) were calculated (with observed in parentheses) as 1.57 (1.30±0.22) eV, 2.06 (1.87 to 2.02) A(ring), and 260.9 (299.6) cm−1, respectively. Thus the agreement between experiment and calculation is very satisfactory, and is a marked improvement on previous theoretical studies. The contribution of the d electrons to the bonding is important and a proper description of correlation effects among the d electrons is indispensable.
    Type of Medium: Electronic Resource
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