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):174111. doi: 10.1063/1.3005647.
We develop a formalism for the exciton scattering (ES) approach to calculation of the excited state electronic structure of branched conjugated polymers with insignificant numerical expense. The ES approach attributes electronic excitations in quasi-one-dimensional molecules to standing waves formed by the scattering of quantum quasiparticles. We derive the phenomenology from the microscopic description in terms of many-electron excitations. The presented model can be used to compute both excited state frequencies and transition dipoles in large molecules after the ES ingredients are extracted from smaller molecular fragments.
我们开发了一种用于激子散射（ES）方法的形式体系，以计算支化共轭聚合物的激发态电子结构，且数值计算量不大。ES方法将准一维分子中的电子激发归因于量子准粒子散射形成的驻波。我们从多电子激发的微观描述中推导出这种现象学。在从小分子片段中提取出ES成分后，所提出的模型可用于计算大分子中的激发态频率和跃迁偶极矩。
