Solvation Structure and Ion–Solvent Hydrogen Bonding of Hydrated Fluoride, Chloride and Bromide—A Comparative QM/MM MD Simulation Study

In this study, the correlated resolution-of-identity Møller–Plesset perturbation theory of second order (RIMP2) ab initio level has been combined with newly parameterised, flexible SPC-mTR2 water model to formulate an advanced QM/MM MD simulation protocol study solvation properties solutes F−, Cl− and Br− in aqueous solution. After identification suitable ion–water Lennard–Jones parameters for coupling, a total period 10 ps (equilibration) plus 25 (sampling) could be achieved each target system at conditions. The resulting data enable in-depth analysis respective hydration structure, first shell ligand exchange characteristics impact solute–solvent hydrogen bonding on structural molecules. While rather unexpected tailing ion–oxygen peak renders QM boundary region challenging, presented results provide valuable primer more approaches focused determination single-ion thermodynamical properties.