Ab Initio Theoretical Study of the Interactions Between CFCl3 and SO2

Ab initio calculations have been performed on complexes of CFCl3 with SO2. Ten complexes were found stable, the interaction energies that reflect their stability were corrected by the basis set superposition error and the correction of zero-point energy. The natures of these interactions were investigated by the analysis of natural bond orbital and the atoms in molecules. The results from theoretical calculation indicated that there were the interactions of Cl center dot center dot center dot O, F center dot center dot center dot O, Cl center dot center dot center dot S and F center dot center dot center dot S between CFCl3 and SO2, furthermore, the non-covalent bonds of Cl center dot center dot center dot O and Cl center dot center dot center dot S were the major interaction forces, which provided some data and information for studying the environment problem such as greenhouse effect relevant to CFCl3 and SO2.