价值电子激发的norbornadiene和四旋旋风的状态
Joseph C Cooper1, David M P Holland2, Rebecca A Ingle3
1Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QZ, United Kingdom.
The Journal of chemical physics
|February 13, 2024
概括
测量了norbornadiene (NBD) 和quadricyclane (QC) 的光吸收截面,最高可达10.8 eV. 本研究修订了NBD之前的任务,并为QC提出了新的任务,以帮助太阳能储能研究.
科学领域:
- 物理化学 物理化学
- 频谱学是一种光谱学.
- 材料科学 材料科学 材料科学
背景情况:
- 诺博纳 (NBD) 和四环 (QC) 是C7H8的异构体,具有太阳能储能潜力.
- 了解它们的电子结构和激发通路对于优化它们的应用至关重要.
研究的目的:
- 测量和分析NBD和QC的绝对光吸收截面.
- 赋予电子转换,并修改以前对它们的吸收光谱的解释.
- 为了研究兴奋状态的赖德伯格和价值特征.
主要方法:
- 在SOLEIL同步仪上使用福里埃变换光谱法进行光吸收横截面测量.
- 计算垂直过渡能量和振荡器强度.
- 弗兰克-康登和赫兹伯格-泰勒建模用于振动结构分析.
- 自然过渡轨道分析.
主要成果:
- 测量了NBD和QC的光吸收截面,从值到10.8 eV.
- 确定了归因于Rydberg状态的利结构和对价值激发的宽带.
- 修订了NBD的振动赋值和波段起源,包括其电的第一个电离能.
- 在QC (5.47.0 eV) 中对复杂的吸收频段提出了初步分配.
结论:
- 该研究提供了详细的光吸收光谱和NBD和QC的分配.
- 在NBD中兴奋状态显示混合的Rydberg/valence特征,而QC的初始兴奋状态主要是Rydberg.
- 修订后的光谱分配提高了对太阳能储能应用的理解.
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