Effective polarization energy of the naphthalene molecular crystal: A study by the polarizable force

• 作 者: TaoXu;ShiweiYin;
• 机 构: Key Laboratory for Macromolecular Science of Shaanxi Province,School of Chemistry & Chemical Enginee
• 出 处: 第十二届全国量子化学会议
• 发表日期: 2014年期

　　Apparent polarization energy of the localized charge in organic solid consists of electronic polarization energy,permanent electrostatic interactions and inter/intra molecular relaxation energies.The effective electronic polarization energies for electron/hole carrier were successfully estimated by AMOEBA polarizable force field in naphthalene molecular crystal.Both electronic polarization energy and permanent electrostatic interaction were quite in agreement with the preview experimental values.In addition,the influences of the multipoles from different distributed mutipole analysis(DMA)fitting options on the electrostatic interactions also were 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.