Computing dispersive, polarizable, and electrostatic shifts of excitation energy in supramolecular systems: PTCDI crystal

Megow Joerg

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Computing dispersive, polarizable, and electrostatic shifts of excitation energy in supramolecular systems: PTCDI crystal

机译：计算超分子系统中激发能的色散，极化和静电位移：PTCDI晶体

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The gas-to-crystal-shift denotes the shift of electronic excitation energies, i.e., the difference between ground and excited state energies, for a molecule transferred from the gas to the bulk phase. The contributions to the gas-to-crystal-shift comprise electrostatic as well as inductive polarization and dispersive energy shifts of the molecular excitation energies due to interaction with environmental molecules. For the example of 3,4,9,10-perylene-tetracarboxylic-diimide (PTCDI) bulk, the contributions to the gas-to-crystal shift are investigated. In the present work, electrostatic interaction is calculated via Coulomb interaction of partial charges while inductive and dispersive interactions are obtained using respective sum over states expressions. The coupling of higher transition densities for the first 4500 excited states of PTCDI was computed using transition partial charges based on an atomistic model of PTCDI bulk obtained from molecular dynamics simulations. As a result it is concluded that for the investigated model system of a PTCDI crystal, the gas to crystal shift is dominated by dispersive interaction. Published by AIP Publishing.

机译：气体到晶体的位移表示对于从气体转移到本体相的分子，电子激发能的位移，即基态和激发态能之间的差。气体到晶体位移的贡献包括由于与环境分子的相互作用而引起的分子激发能的静电以及感应极化和色散能位移。以3,4,9,10-per-四羧酸二亚胺（PTCDI）本体为例，研究了其对气相转变的贡献。在目前的工作中，静电相互作用是通过部分电荷的库仑相互作用来计算的，而感应和色散相互作用是使用状态和的表达式求出的。基于分子动力学模拟获得的PTCDI本体原子模型，使用过渡部分电荷计算了PTCDI的前4500个激发态的较高跃迁密度的耦合。结果得出结论，对于所研究的PTCDI晶体模型系统，气体到晶体的移动主要由色散相互作用决定。由AIP Publishing发布。

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《The Journal of Chemical Physics》 |2016年第9期|共9页
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Megow Joerg;
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Computing dispersive, polarizable, and electrostatic shifts of excitation energy in supramolecular systems: PTCDI crystal

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