A b i n i t i o calculations on the structure and nature of the hydrogen bonded complex H2S ⋅⋅⋅ HF

Publisher Website
Google Scholar
Abstract
Ab initio calculations employing an extended basis set and correlation energy estimates at the MP2 (second order Möller–Plesset) level have been used to estimate the binding energy, minimum energy S ...F distance, and minimum energy bisector angle θ (angle between the twofold axis of H2S and the S ...F line) for the hydrogen bonded complex H2S ... HF. The calculated distance and bisector angle θ are in reasonable agreement with experiment; the calculated binding energy can be used to provide a good estimate of the (as yet unknown) experimental value. Morokuma component analyses and simple electrostatic (molecular mechanics) calculations have been carried out on the complex as a function of bisector angle and they demonstrated that, despite suggestions to the contrary, the H2S ... HF bisector angle is predominantly determined by the electrostatic energy.