Author： Angeli Celestino Cimiraglia Renzo
Publisher： Taylor & Francis Ltd
ISSN： 1362-3028
Source： Molecular Physics, Vol.109, Iss.11, 2011-06, pp. : 1503-1509
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Abstract
The [image omitted] and 7∆u states of the iron dimer, which according to a long-standing debate are the most probable candidates for the assignment of the ground state, have been investigated within the frame of multireference perturbation theory (PC-NEVPT2 and SC-NEVPT3) up to the third order in the energy. At short internuclear distances the 7∆u state originates from the interaction of a ground-state 5D Fe atom with an excited-state 5F, whereas at large distances it results from the van der Waals interaction of two 5D atoms. At all levels of calculation the [image omitted] term appears to have lower energy than the short-range 7∆u state and can thus be assigned as the ground state of the iron dimer. The spectroscopic constants of the [image omitted] state (Re = 2.164 Å, ωe = 302.6 cm-1 at the SC-NEVPT3 level of approximation) are in good accordance with the other high level ab initio calculation published thus far.
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