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

Julius J Oppenheim; Saber Naserifar; William A Goddard III

doi:10.1021/acs.jpca.7b06612

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

J Phys Chem A. 2018 Jan 18;122(2):639-645. doi: 10.1021/acs.jpca.7b06612. Epub 2018 Jan 8.

Authors

Julius J Oppenheim¹, Saber Naserifar¹, William A Goddard III¹

Affiliation

¹ Materials and Process Simulation Center, California Institute of Technology , Pasadena, California 91125, United States.

PMID: 29182281
DOI: 10.1021/acs.jpca.7b06612

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 these elements, we now include molecules with higher oxidation states: III and V for the As column, IV and VI for the Se column, and I, III, and V for the Br column. We find that PQEq predicts polarization energies in excellent agreement with QM.