A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons

This work builds on our recently published anisotropic potential for polycyclic aromatic hydrocarbons (PAH) [T.S. Totton, A.J. Misquitta, M. Kraft, J. Chem. Theory Comput. 6 (2010) 683] by developing a new transferable electrostatic model for PAH molecules. Using this model, the atomic charge parameters used in the PAH anisotropic potential may be rapidly calculated from a set of predefined parameters rather than from molecule-specific ab initio calculations. The importance of the out-of-the-plane quadrupolar moments is highlighted and they are used as the basis for an accurate and transferable electrostatic model for PAHs. This model exhibits an r.m.s. deviation of 1:7 kJ mol (1) - an order of magnitude less than previous models. (C) 2011 Elsevier B.V. All rights reserved.