The ground state of the Fe2 molecule

Takeshi Noro, Charles Ballard, Michael H. Palmer, Hiroshi Tatewaki

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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 (D e ), the equilibrium nuclear distance (R e ), and the zero‐point frequency (ω e ) were calculated (with observed in parentheses) as 1.57 (1.30±0.22) eV, 2.06 (1.87 to 2.02) Å, 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.

Original languageEnglish
Article number452
JournalThe Journal of Chemical Physics
Issue number1
Publication statusPublished - 1 Jan 1994


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