Effective polarization energy of the naphthalene molecular crystal: a study on the polarizable force field  

作　　者：XU Tao YIN ShiWei 

机构地区：[1]Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering,Shaanxi Normal University

出　　处：《Science China Chemistry》2014年第10期1375-1382,共8页中国科学（化学英文版）

基　　金：supported by the National Natural Science Foundation of China(21173138,21173139);the Fundamental Research Funds for the Central Universities(GK201303004)

摘　　要：Apparent polarization energy of the localized charge in organic solids consists of electronic polarization energy, permanent electrostatic interactions, and inter/intra molecular relaxation energies. The effective electronic polarization energies for an electron/hole carrier were successfully estimated by AMOEBA polarizable force field in naphthalene molecular crystals. Both electronic polarization energy and permanent electrostatic interaction were in agreement with the preview experimental values. In addition, the influence of the multipoles from different distributed mutipole analysis （DMA） fitting options on the electro- static interactions are discussed in this paper. We found that the multipoles obtained from Gauss-Hermite quadrature without diffuse function or grid-based quadrature with 0.325 A H atomic radius will give reasonable electronic polarization energies and permanent interactions for electron and hole carriers.Apparent polarization energy of the localized charge in organic solids consists of electronic polarization energy, permanent electrostatic interactions, and inter/intra molecular relaxation energies. The effective electronic polarization energies for an electron/hole carrier were successfully estimated by AMOEBA polarizable force field in naphthalene molecular crystals. Both electronic polarization energy and permanent electrostatic interaction were in agreement with the preview experimental values. In addition, the influence of the multipoles from different distributed mutipole analysis(DMA) fitting options on the electrostatic interactions are discussed in this paper. We found that the multipoles obtained from Gauss-Hermite quadrature without diffuse function or grid-based quadrature with 0.325 ? H atomic radius will give reasonable electronic polarization energies and permanent interactions for electron and hole carriers.

关 键 词：polarization energy organic molecular crystal AMOEBA 

分 类 号：O73[理学—晶体学] O621.1