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 ele...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.展开更多
基金supported by the National Natural Science Foundation of China(21173138,21173139)the Fundamental Research Funds for the Central Universities(GK201303004)
文摘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.
