Journal of Chemical Physics, Vol.118, No.9, 4066-4072, 2003
Comparison of the intermolecular properties of N2 center dot center dot center dot HArF with N2 center dot center dot center dot HF
An ab initio computational study of the properties of a weakly bound complex formed between the recently discovered argon-containing compound HArF and N-2 was undertaken at the MP2/6-311G** level of theory. The complex N-2...HArF was found to have a zero-point vibrational energy corrected binding energy of 396 cm(-1) with respect to the monomer subunits. This complex exhibits a large harmonic vibrational frequency blue shift of 195 cm(-1) for the Ar-H stretching vibration mode with a diminished infrared intensity for this mode on formation of the complex. This surprising result prompted a study to understand the source of the blue shift and the results were compared with corresponding computations for the N-2...HF complex, which has the same proton acceptor but which shows the usual red shift of the H-F stretching mode. (C) 2003 American Institute of Physics.