Thole model for ionic liquid polarizability.

The anisotropic ionic polarizabilities of two data sets of 216 cations (158 in training set and 58 in test set) and 80 anions (64 in training set and 16 in test set), which can be the components of ionic liquids (ILs), are fitted with Thole model against ab initio calculations. The isotropic atomic polarizabilities of H, B, C, N, O, F, S, Cl, P, and Br, are fitted for cations and anions, respectively, with two different smearing functions. The ab initio anisotropic ionic polarizabilities are well fitted by Thole model with a universal set of isotropic atomic polarizabilities, which are independent of their individual chemical environment. The current study also demonstrates the good transferability of Thole model to ions of different substituents, different side chain length, and different conformations.