Modeling the Emission Spectra of Organic Molecules: A Competition between Franck–Condon and Nuclear Ensemble Methods

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• 作者：Leonardo Evaristo de Sousa ; Luiz Antonio Ribeiro Junior ; Antonio Luciano de Almeida Fonseca ; Demétrio Antonio da Silva Filho
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：July 14, 2016
• 年：2016
• 卷：120
• 期：27
• 页码：5380-5388
• 全文大小：461K
• 年卷期：0
• ISSN：1520-5215

文摘

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.