Liu Zheng, Gao Yang, Yu Famin, Liu Zhonghua, Li Jiarui, Zhang Rui-Qin, Xue Yan, Wang Zhigang
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China.
Center Énergie Matériaux et Télécommunications, Institut National de la Recherche Scientifique (INRS), Canada.
Phys Chem Chem Phys. 2023 Jan 18;25(3):1612-1615. doi: 10.1039/d2cp05118d.
First-principles calculations show a self-isomerization process of the nearly planar superatom, in which the maximum energy difference between different extreme points is below 0.1 eV and a crossing between singlet and triplet states is also involved. Further UV-Vis spectra reveal a correlation between the spectra and structures caused by self-isomerization.
第一性原理计算表明了近平面超原子的自异构化过程，其中不同极值点之间的最大能量差低于0.1电子伏特，并且还涉及单重态和三重态之间的交叉。进一步的紫外可见光谱揭示了由自异构化引起的光谱与结构之间的相关性。
