THEORETICAL INVESTIGATION OF THE REACTIONS OF THE DICARBON CATION C-2(+) WITH O-2

A theoretical study of the oxidation of the dicarbon cation C-2(+) by O-2 has been carried out with ab initio HF/6-31G* and CISD methods. Optimized geometries and harmonic vibrational frequencies of reactants, possible products and transition states are reported. Results suggest that the dominant reaction product is C2O+ ((4) Sigma(-)), and the reaction has no activation barrier. The charge-transfer reaction, an intermediate charge-transfer state and possible mechanisms are discussed. The products of the charge-transfer reaction are C-2((IIu)-I-3 and O2+2IIg).