A Theoretical Study of HF-CH 3 Cl and (HF) 2 -CH 3 Cl Complexes.

The equilibrium geometries, relative stabilities, and vibrational properties (frequencies and intensities) of the HF-CH3 Cl (1:1) and (HF)2 -CH3 Cl (1:2) complexes were reinvestigated at the MP2/Aug-cc-pVTZ level. The results are discussed in light of the results obtained in solid argon matrices by L. Andrews and co-workers and related to the bonding analysis. The stability and cooperative effects in the hydrogen bonding of the (HF)2 -CH3 Cl complex in its cyclic form are outlined.