Mao Di-Meng, Yan Guo-Xun, He Ming-Yang, Chen Shi-Song, Wu Wen-Qi, Lu Nian, Li Song
School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou, China.
School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2021 Mar 5;248:119152. doi: 10.1016/j.saa.2020.119152. Epub 2020 Nov 4.
High-level ab initio computations have been performed to investigate molecular structures, potential energy curves, vibrational energy levels and spectroscopic constants for twelve Λ-S states of the first four dissociation limits of MgBi. Characterizations of seven Ω states, corresponding to the first and the second Λ-S dissociation limits, have been explored for the first time. The spin-orbit coupling effect is revealed to have introduced a significant impact on the pattern of these electronic states and interactions among them. Our predictions for molecular structures and spectroscopic constants of MgBi are compared with available data of other magnesium-group 18 family species. Regular tendencies of these parameters are clearly exhibited when the group 18 atom is replaced by another one in the group. Information associated with transition dipole moments, Franck-Condon factors, vibrational branching ratios and radiative lifetimes between the Ω states are obtained and their transitional properties are analyzed and discussed. The results and data determined in this work are expected to guide and assist laboratorial detections of MgBi and to extend our understanding for the magnesium-group 18 species.
已进行高水平的从头计算，以研究MgBi前四个解离极限的十二个Λ-S态的分子结构、势能曲线、振动能级和光谱常数。首次探索了对应于第一和第二Λ-S解离极限的七个Ω态的特征。结果表明，自旋轨道耦合效应已对这些电子态的模式及其相互作用产生了重大影响。我们对MgBi分子结构和光谱常数的预测与其他镁-18族物种的现有数据进行了比较。当18族原子被该族中的另一个原子取代时，这些参数的规律趋势清晰显现。获得了与Ω态之间的跃迁偶极矩、弗兰克-康登因子、振动分支比和辐射寿命相关的信息，并对其跃迁性质进行了分析和讨论。这项工作中确定的结果和数据有望指导和协助实验室对MgBi的检测，并扩展我们对镁-18族物种的理解。
