Two CF~2O...IF complexes have been found during laser photolysis of CF~3I/O~2 in Ar and Xe matrices. The geometries and fundamental vibrational frequencies of two complexes CF~2O...IF(A) and CF~2O...IF (B) have been determined by ab initio calculations at MP2 level with the LANL2DZ basis set. The calculated potential energies indicate that the complex(b) is more stable than the complex(A) by 23kJ/mol. The frequencies and stability are in agreement with the experimental results.

Key words: INFRARED SPECTROPHOTOMETRY, AB INITIO CALCULATION, FOURIER TRANSFORM, ISOMERIZATION, HALOHYDROCARBON, OZONE