Low-lying electronic states and molecular structure of FeO2 and FeO2-
- 化学化工－已发表论文 
An ab initio theoretical study on the structures, molecular bonding and harmonic vibrational frequencies of the low-lying electronic states of FeO2 and FeO2- has been carried out at the HF, MP2 and CCSD(T) levels of theory with the MIDI* and TZV* basis sets. For FeO2, the properties of the ground state strongly depend on the level of the calculation. At the UHF level, the inserted linear dioxide B-3(1) stare (C-2v subgroup notation) in D-infinity h symmetry is found to be the most stable state. The inclusion of correlation energy by means of the MP2 and CCSD(T) methods results in an inserted dioxide (1)A(1) state in C-2v symmetry as the lowest energy state. For FeO2-, the inserted linear dioxide (6)A(2g) State (in D-4h subgroup notation) is the ground state at the HF, MP2 and CCSD(T) levels of theory with the TZV* basis set. Other stable and first order saddle points with possible side-on, end-on and inserted structures have been located on the potential energy hypersurfaces of FeO2 and FeO2-. (C) 1997 Elsevier Science B.V.