A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons

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• 作者：Tim S. Totton^a ; Alston J. Misquitta^b ; ^{am592@cam.ac.uk"" rel=""nofollow} ; Markus Kraft^a
• 刊名：Chemical Physics Letters
• 出版年：2011
• 出版时间：24 June 2011
• 年：2011
• 卷：510
• 期：1-3
• 页码：154-160
• 全文大小：2282 K

文摘

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 - an order of magnitude less than previous models.