Zx. Cao et al., LOW-LYING ELECTRONIC STATES AND MOLECULAR-STRUCTURE OF FE2O2, Journal of the Chemical Society. Faraday transactions (Print), 94(19), 1998, pp. 2877-2881
Citations number
51
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
The structure, bonding and relative stabilities of the ground and low-
lying excited states of Fe2O2 have been studied by the hybrid B3LYP de
nsity-functional and coupled-cluster molecular orbital methods. Calcul
ations indicate that the (mu-O)(2) rhombic B-7(2u) State is the ground
state for Fe2O2. Stable molecular diiron oxo Fe-2-O-2 complexes in di
storted tetrahedral and planar side-on modes have been also located on
the potential-energy hypersurfaces of Fe2O2. The calculated IR-active
frequencies corresponding to two in-plane deformations of the rhombic
ring agree well with the observed values. The bonding features of the
(mu-O)(2) rhombic Fe2O2 have been discussed based on natural bond orb
ital and Bader topological analyses. These analyses show that an effec
tive Fe-Fe bonding across the ring exists in the B-7(2u) ground state.