C-GeM: Coarse-Grained Electron Model for Predicting the Electrostatic Potential in Molecules

I Leven and T Head-Gordon, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10, 6820-6826 (2019).

DOI: 10.1021/acs.jpclett.9b02771

We have developed a new coarse-grained electron model, C-GeM, in which atoms are represented by a positive core and an electron shell described by Gaussian charge distributions, with the interaction energy between the core and shell reflecting the electronegativity of a given atomic element. By minimizing the electronic shell positions in the field of atomic core positions, the model can provide accurate electrostatic properties of molecules and their interactions. We have tested the performance of the C-GeM model for a set of molecules containing H, C, O, and Cl atoms to show that it can predict the electrostatic potential with high accuracy, and correctly describe the dissociation of HCl into ionic fragments in solution and to neutral atoms in the gas phase. The resulting C-GeM approach offers many advantages over expensive ab initio methods and reactive force field charge equilibration methodologies: it can rapidly predict the electrostatic potential surfaces of molecules, molecules dissociate into integer charge fragments so that redox reactions are easily described, there is no unphysical long-range charge transfer, it can account for out-of-plane polarization, and charges are not required to be centered on atoms, thereby accounting for electrostatic features such as sigma holes.

Return to Publications page