Exploring Ion Polarizabilities and Their Correlation with van der Waals Radii: A Theoretical Investigation.

Polarizability (α) is a fundamental property which measures the tendency of the electron cloud of an atom, ion, or molecule to be distorted by electric field. Polarizability contributes to important physical properties such as molecular interactions or dielectric constants; thus, it is essential to have accurate polarizabilities in molecular simulations. However, it remains a challenge to develop polarizable force fields (FFs) for ions in computational chemistry.