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

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  • Special Issue Quantum Chemistry for Extended Systems—In honor of Prof. J.M. André for his 70th birthday
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Abstract

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 Å H atomic radius will give reasonable electronic polarization energies and permanent interactions for electron and hole carriers.

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  1. Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an, 710062, China

    Tao Xu & ShiWei Yin

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  1. Tao Xu
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  2. ShiWei Yin
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Correspondence to ShiWei Yin.

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Xu, T., Yin, S. Effective polarization energy of the naphthalene molecular crystal: a study on the polarizable force field. Sci. China Chem. 57, 1375–1382 (2014). https://doi.org/10.1007/s11426-014-5182-z

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  • DOI: https://doi.org/10.1007/s11426-014-5182-z

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