Wu Chao, Malinin Sergey V, Tretiak Sergei, Chernyak Vladimir Y
Department of Chemistry, Wayne State University, 5101 Cass Avenue, Detroit, Michigan 48202, USA.
J Chem Phys. 2008 Nov 7;129(17):174113. doi: 10.1063/1.3005649.
The exciton scattering (ES) approach is an efficient tool to calculate the excited states electronic structure in large branched polymeric molecules. Using the previously extracted parameters, we apply the ES approach to a number of phenylacetylene-based test molecules. Comparison of ES predictions with direct quantum chemistry results for the excitation energies shows an agreement within several meV. The ES framework provides powerful insights into photophysics of macromolecules by revealing the connections between the molecular structure and the properties of the collective electronic states, including spatial localization of excitations controlled by the energy.
激子散射（ES）方法是计算大型支化聚合物分子中激发态电子结构的有效工具。利用先前提取的参数，我们将ES方法应用于多个基于苯乙炔的测试分子。将ES预测结果与激发能的直接量子化学结果进行比较，结果显示二者在几毫电子伏特的范围内吻合。ES框架通过揭示分子结构与集体电子态性质之间的联系，包括由能量控制的激发的空间定位，为大分子的光物理提供了有力的见解。
