Ab initio molecular dynamics study of dilute hydrofluoric acid

Abstract

The study is reported of the solvation of a deuterated hydrogen fluoride molecule (DF) inheavy 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.