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首页> 外文期刊>The Journal of Chemical Physics >Theoretical calculation of the electro-absorption spectrum of the alpha-sexithiophene single crystal
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Theoretical calculation of the electro-absorption spectrum of the alpha-sexithiophene single crystal

机译：α-亚硒基噻吩单晶电吸收光谱的理论计算

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摘要

An extended two-dimensional analogue of the Merrifield model of the mixing between Frenkel and charge-transfer excitons is used to calculate the electro-absorption spectrum of the alpha-sexithiophene single crystal. The model reflects the symmetry of the crystal and takes into account all the major interactions between the molecules. The input parameters are estimated from independent quantum-chemical and micro-electrostatic calculations. The simulated spectrum is in very good agreement with experiment, both in shape and in absolute amplitude. The results demonstrate that the eigenstates of the crystal between 2.55 and 2.85 eV are primarily of charge-transfer parentage, so that charge-transfer contributions dominate the electro-absorption spectrum in that region. This first successful reproduction of the electro-absorption spectrum of a single crystal is a stringent test of the theoretical description that confirms its validity.
机译：弗伦克尔和电荷转移激子之间混合的Merrifield模型的扩展二维类似物用于计算α-噻吩并单晶的电吸收光谱。该模型反映了晶体的对称性，并考虑了分子之间的所有主要相互作用。输入参数是根据独立的量子化学和微静电计算估算出来的。模拟光谱在形状和绝对振幅上都与实验非常吻合。结果表明，晶体的本征态在2.55和2.85 eV之间主要是电荷转移的母体，因此电荷转移的贡献主导了该区域的电吸收光谱。单晶电吸收光谱的首次成功再现是对理论描述的严格测试，证实了其有效性。

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