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Geometries and electronic states of iron trimer (Fe$$_{3}$$) by CCSD and CCSD(T) calculations

Nakazawa, Tetsuya

Geometries and energy separations of various low-lying electronic states of iron trimer (Fe$$_{3}$$) are investigated by CCSD and CCSD(T) calculations. The ground state is found to be a $$^{13}$$A' state with C$$_{s}$$ symmetry, whereas a nearly isoenergetic state, $$^{13}$$A$$_{1}$$ (C$$_{2v}$$), is degenerate to the ground state. The ground and five low-lying states with a spin multiplicity of 13 are found below 0.20 eV at the CCSD(T) level. On the other hand, the low-lying states with spin multiplicities of 9, 11, and 15 appear only above 0.20 eV. From detailed natural bond orbital (NBO) analyses, Fe$$_{3}$$ has Fe-Fe bonds comprised of $$sigma$$-bond orbitals only in $$beta$$-spin part with higher s-character in low-lying states with a spin multiplicity of 13. The polarization coefficients indicate that the $$sigma$$$$_{Fe-Fe}$$ bonds are nearly complete covalent bonds with little polarization.

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Category:Nanoscience & Nanotechnology

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