Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements

Abstract

We recently developed the Polarizable Charge Equilibration (PQEq) model to predict accurate electrostatic interactions for molecules and solids and optimized parameters for H, C, N, O, F, Si, P, S, and Cl elements to fit polarization energies computed by quantum mechanics (QM). Here, we validate and optimize the PQEq parameters for other p-block elements including Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At using 28 molecular structures containing these elements. For elements in the Se column of the periodic table, we now include molecules with higher oxidation states: III and V for the As column, IV and VI for the Se column, -I, III, and V for the Br column. We find that PQEq predicts polarization energies in excellent agreement with QM.