Ab initio molecular dynamics study of dilute hydrofluoric acid

The study is reported of the solvation of a deuterated hydrogen fluoride molecule (DF) in heavy water (D₂O) using the Car-Parrinello density functional theory ab initio molecular dynamics method. In dilute aqueous solution, the DF molecule is found to form a strongly bound complex, dynamically fluctuating between F-D⋯D₂O and F⋯D₃O structures. Vibrational frequencies calculated for the complex correlate well with features observed in the experimental infrared spectrum.