论文标题
稳定自由基振动的虚拟光谱仪。 2。石墨烯分子
Virtual spectrometer for stable radicals vibrations. 2. Graphene molecules
论文作者
论文摘要
本文介绍了用于使用虚拟振动光谱仪UHF VVS进行的石墨烯分子计算振动光谱的扩展实验的结果，这是在研究的第一部分中提出的[1]。由于实际上不可能对这种单个分子进行体外光谱法，因此获得的光谱给出了这些光谱可能是什么的第一个概念。一系列研究的分子允许得出有关物质振动动力学的特定特征的第一个结论，这是由于其激进结构和地面电子状态的自旋特征引起的。
The article presents the result of an extended in silico experiment on computational vibrational spectroscopy of graphene molecules performed using the virtual vibrational spectrometer UHF VVS, previously proposed in the first part of the study [1]. Since in vitro spectroscopy of such individual molecules is practically impossible, the obtained spectra give the first idea of what these spectra could be. A large set of studied molecules allows drawing the first conclusions about the specific features of the vibrational dynamics of the substances, caused by their radical structure and spin features of the ground electronic state.
