Excitons in conjugated polymers: Wavefunctions, symmetries, and quantum numbers
Excitons in conjugated polymers: Wavefunctions, symmetries, and quantum numbers
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DOI：
10.1063/1.3001584
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发表时间：
2008-10-28
影响因子：
4.4
通讯作者：
Paiboonvorachat, Nattapong
中科院分区：
文献类型：
--
作者：
Barford, William;Paiboonvorachat, Nattapong
我们介绍了一个映射配置相互作用单波函数，表示为Hartree-Fock分子轨道之间的粒子-空穴激发的线性组合，以实空间激子波函数，表示为局部Wannier函数之间的粒子-空穴激发的线性组合。激子波函数是激子质心坐标R和电子-空穴分离（或相对坐标）r的二维振幅，与一维类氢波函数具有精确的类比。我们通过适当的量子数来描述激子，即与r相关的主量子数n和与R相关的质心伪动量量子数j。此外，对于具有粒子-空穴对称性的模型，例如Pariser-Parr-Pople模型，我们强调粒子-空穴对称性和粒子-空穴宇称之间的联系。将该方法应用于反式聚乙炔和聚对苯撑中激子的研究。(C)2008年美国物理研究所。[DOI：10.1063/1.3001584]
We introduce a mapping from configuration interaction singles wavefunctions, expressed as linear combinations of particle-hole excitations between Hartree-Fock molecular orbitals, to real-space exciton wavefunctions, expressed as linear combinations of particle-hole excitations between localized Wannier functions. The exciton wavefunction is a two-dimensional amplitude for the exciton center-of-mass coordinate, R, and the electron-hole separation (or relative coordinate), r, having an exact analogy to one-dimensional hydrogenlike wavefunctions. We describe the excitons by their appropriate quantum numbers, namely, the principle quantum number, n, associated with r and the center-of-mass pseudomomentum quantum number, j, associated with R. In addition, for models with particle-hole symmetry, such as the Pariser-Parr-Pople model, we emphasize the connection between particle-hole symmetry and particle-hole parity. The method is applied to the study of excitons in trans-polyacetylene and poly (para-phenylene). (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3001584]