Abstract
An ab initio computational study of the properties of two weakly bound linear complexes formed between the recently discovered argon-containing compound HArF and the homonuclear diatomic molecules N2 and P2 was undertaken at the MP2/6-311++G(2d,2p) level of theory. The complex N2⋯HArF was found to have a binding energy of 912 cm−1 with respect to the monomer subunits, while the other complex P2⋯HArF was found to have a binding energy of 1130 cm−1. The N2⋯HArF complex exhibits a large harmonic vibrational frequency blue shift of 153 cm−1 for the Ar–H stretching vibration mode, while P2⋯HArF exhibits a large red shift of 116 cm−1 for the same vibrational mode; in both complexes the IR intensity of the Ar–H stretching vibration decreases on complexation. In this study we attempt to explain these frequency shifts.
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