Low-lying electronic states and molecular structure of Fe2O2

Content Provider	Semantic Scholar
Author	Cao, Zexing Duran, Miquel Solà, Miquel
Copyright Year	1998
Abstract	The structure, bonding and relative stabilities of the ground and low-lying excited states of Fe2O2 have been studied by the hybrid B3LYP density-functional and coupled-cluster molecular orbital methods. Calculations indicate that the (µ-O)2 rhombic 7B2u state is the ground state for Fe2O2. Stable molecular diiron oxo Fe2-O2 complexes in distorted 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 (µ-O)2 rhombic Fe2O2 have been discussed based on natural bond orbital and Bader topological analyses. These analyses show that an effective Fe–Fe bonding across the ring exists in the 7B2u ground state.
Starting Page	2877
Ending Page	2881
Page Count	5
File Format	PDF HTM / HTML
DOI	10.1039/A803725F
Volume Number	94
Alternate Webpage(s)	http://iqc.udg.es/articles/pdf/iqc183.pdf
Alternate Webpage(s)	https://doi.org/10.1039/A803725F
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article