The structure and harmonic vibrational frequencies of the weakly bound complexes formed by HF with CO,CO2 and N2O

The structure and harmonic vibrational frequencies of several weakly bound complexes formed by HF are reported. Theab initio MP2 approach is used with large basis sets for the optimisation of geometries and the determination of harmonic frequencies. COHF and OCHF are examined; both are found to be minima, with the latter being the dominant structure. The linear OCOHF andT shaped OCOFH are studied, but only the linear structure is a minimum. N₂OHF has two minima on the surface corresponding to bent NNOHF and linear ONNHF structures.