• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Theoretical analysis of the S-2 - S-0 vibronic spectrum of the 2-pyridone dimer
【24h】

Theoretical analysis of the S-2 - S-0 vibronic spectrum of the 2-pyridone dimer

机译：2-吡啶酮二聚体的S-2 <-S-0振动光谱的理论分析

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The interplay between excitonic and vibronic coupling in hydrogen-bonded molecular dimers leads to complex spectral structures and other intriguing phenomena such as a quenching of the excitonic energy splitting. We recently extended our analysis from that of the quenching mechanism to the theoretical investigation of the complete vibronic spectrum for the ortho-cyanophenol dimer. We now apply the same approach to the vibronic spectrum of the 2-pyridone dimer and discuss the assignment of vibronic lines to gain insight into the underlying coupling mechanism. This is based on potential energy surfaces obtained at the RI-CC2/aug-cc-pVTZ level. They are used for the dynamical analysis in the framework of a multi-mode vibronic coupling approach. The theoretical results based on the quadratic vibronic coupling model are found to be in good agreement with the experimental resonant two-photon ionization spectrum. (C) 2016 AIP Publishing LLC.
机译：氢键分子二聚体中激子和振动子耦合之间的相互作用导致复杂的光谱结构和其他有趣的现象，例如激子能量分裂的猝灭。我们最近将我们的分析从淬灭机理的分析扩展到了邻氰基酚二聚体完整电子光谱的理论研究。现在，我们将相同的方法应用于2-吡啶酮二聚体的振动光谱，并讨论振动线的分配，以深入了解潜在的耦合机理。这基于在RI-CC2 / aug-cc-pVTZ水平获得的势能面。它们在多模式振动耦合方法的框架内用于动力学分析。发现基于二次振动耦合模型的理论结果与实验共振双光子电离光谱非常吻合。 （C）2016 AIP出版有限责任公司。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号