当前位置: X-MOL 学术J. Quant. Spectrosc. Radiat. Transf. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
High-level relativistic MRCI+Q calculations on excited states of the SbI molecule
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2020-12-13 , DOI: 10.1016/j.jqsrt.2020.107473
Xiaohui Zhou , Xiaomei Zhang , Yufang Liu

In this work, all-electron ab initio calculation on the SbI molecule has been carried out with the multi-reference configuration interaction plus the Davidson correction (MRCI+Q) method. In the calculation, total 34 Λ-S states have been obtained for the first time. From calculated PECs, the derived spectroscopic constants well agree with available experimental values. It should be mentioned that A3Π is typically repulsive, which much differs from the cases of lighter analogs SbX(X=F, Cl, and Br). The molecule is expected to possess a strong spin-orbit coupling effect because both Sb and I atoms have a large atomic number (Z). Therefore, this effect is included by using the state interaction method. As a result, there are 74 Ω states generated from Λ-S states. For X3Σ, the determined energy splitting of 980 cm−1 is in good agreement with the measured value of 965 cm−1. The adiabatic excitation energy Te of b1Σ+ is greatly improved after considering the SOC effect. Transition properties of SbI are evaluated. The obtained results demonstrate that SOC effects have a great impact on the transitions a1Δ-X3Σ and b1Σ+-X3Σ. Both transitions borrow transition dipole moments (TDMs) from spin-allowed Λ-S transitions. The radiative lifetimes of a1Δ and b1Σ+ are determined to be 2.28 ms and 96.84 μs, respectively.



中文翻译:

SbI分子激发态的高层相对论MRCI + Q计算

在这项工作中,所有的电子从头算在SBI分子计算已经与多参考配置交互加上戴维森校正(MRCI + Q)的方法进行。在计算中,首次获得了总共34种Λ-S状态。从计算出的PEC,得出的光谱常数与可用的实验值完全吻合。应当提及的是甲3 Π通常是排斥,其中大部分不同于较轻类似物SBX(X = F,Cl及Br)的情况下。由于Sb和I原子都具有较大的原子序数(Z),因此该分子有望具有很强的自旋轨道耦合作用。因此,通过使用状态交互方法可以包括这种效果。结果,从Λ-S状态生成了74Ω状态。对于X 3Σ -,980厘米确定的能量分裂-1与965厘米的测量值吻合-1。绝热激发能量Ť Ë B的1 Σ +考虑SOC后效果大大提高。评估了SbI的过渡性质。将所得到的结果表明,SOC影响对转变的一个很大的影响1个Δ-X 3 Σ -和b 1 Σ + -X 3 Σ - 。两种跃迁均从自旋允许的Λ-S跃迁借用跃迁偶极矩(TDM)。的辐射寿命1Δ和b 1 Σ +被确定为2.28毫秒和96.84微秒,分别。

更新日期:2020-12-14
down
wechat
bug