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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Modeling the Emission Spectra of Organic Molecules: A Competition between Franck-Condon and Nuclear Ensemble Methods
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Modeling the Emission Spectra of Organic Molecules: A Competition between Franck-Condon and Nuclear Ensemble Methods

机译：模拟有机分子的发射光谱：弗兰克-康登和核集成方法之间的竞争

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摘要

The emission spectra of flexible and rigid organic molecules are theoretically investigated in the framework of the Franck-Condon (FC) and nuclear ensemble (NE) approaches, both of which rely on results from density functional theory but differ in the way vibrational contributions are taken into account. Our findings show that the emission spectra obtained using the NE approach are in better agreement with experiment than the ones produced by FC calculations considering both rigid and flexible molecules. Surprisingly, the description of a suitable balance between the vibronic progression and the emission spectra envelope shows dependency on the initial sampling for the NE calculations which must be judiciously selected. Our results intend to provide guidance for a better theoretical description of light emission properties of organic molecules with applications in organic electronic devices.
机译：理论上，在弗兰克-康登（FC）方法和核集成（NE）方法的框架内研究了柔性和刚性有机分子的发射光谱，这两种方法均依赖于密度泛函理论的结果，但在获取振动贡献的方式上有所不同考虑在内。我们的发现表明，与考虑刚性和柔性分子的FC计算所产生的发射光谱相比，使用NE方法获得的发射光谱与实验更加吻合。出乎意料的是，对振动波级数和发射光谱包络线之间的适当平衡的描述表明，对NE计算的初始采样有依赖性，必须谨慎选择。我们的结果旨在为有机分子在有机电子器件中的应用提供更好的理论描述，以指导更好地描述有机分子的发光特性。

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