期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 120, 期 27, 页码 5380-5388出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b02141
关键词
-
资金
- Brazilian Research Council CNPq [306968/2013-4, 407682/2013-9]
- Brazilian Research Council CAPES
- Brazilian Research Council FAP-DF [0193.000.942/2015]
- FAP-DF [0193.001.062/2015]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据