<i>Ab</i> <i>initio</i> pair potential parameter set for the interaction of a rigid and a flexible water model and the complete series of the halides and alkali cations

Abstract

The ab initio calculations were performed at the quantum chemical levels of the second and fourth order Moller–Plesset perturbation theory. The binding energies were corrected for the basis set superposition error. Exactly 420 different ion–water configurations were chosen for each ion to scan the potential surface entirely. The parametrized analytical potential functions, the radial distribution functions, and the solvation internal energies obtained by molecular dynamics simulations were compared to previous simulations and experimental results.