Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule

doi:10.1088/1674-1056/ac6ee1

中国物理B ›› 2022, Vol. 31 ›› Issue (8): 83101-083101.doi: 10.1088/1674-1056/ac6ee1

Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule

Yong Liu(刘勇), Lu-Lu Li(李露露), Li-Dan Xiao(肖利丹), and Bing Yan(闫冰)^†

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2022-03-06 修回日期:2022-05-06 接受日期:2022-05-12 出版日期:2022-07-18 发布日期:2022-07-27
通讯作者: Bing Yan E-mail:yanbing@jlu.edu.cn
基金资助:
We are grateful for the computational support from the High Performance Computing Center (HPCC) of Jilin University and the high performance computing cluster Tiger@IAMP. Project supported by the National Natural Science Foundation of China (Grant No. 11874177).

Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule

Yong Liu(刘勇), Lu-Lu Li(李露露), Li-Dan Xiao(肖利丹), and Bing Yan(闫冰)^†

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2022-03-06 Revised:2022-05-06 Accepted:2022-05-12 Online:2022-07-18 Published:2022-07-27
Contact: Bing Yan E-mail:yanbing@jlu.edu.cn
Supported by:
We are grateful for the computational support from the High Performance Computing Center (HPCC) of Jilin University and the high performance computing cluster Tiger@IAMP. Project supported by the National Natural Science Foundation of China (Grant No. 11874177).

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摘要/Abstract

摘要： Calculations on the spectroscopic constants and transition properties of the first three states (${\rm a}^{1}\Delta $, ${\rm b}^{1}\Sigma^{+}$, and X$^{3}\Sigma^-$) of the SbH molecule were performed under the relativistic framework using the exact two-component Hamiltonian (X2C). The potential energy curves in the Franck-Condon region were computed and compared with the previous values. Furthermore, the transition dipole moments for the weak spin-forbidden transitions (${\rm b}0^{+}$-X$_{1}0^{+}$, ${\rm b}0^{+}$-X$_{2}$1, X$_{1}0^{+}$-X$_{2}$1, and X$_{2}$1-${\rm a}$2) were reported. The spontaneous radiative lifetime of the ${\rm b}^{1}\Sigma^{+}$ ($\upsilon '=0$) state was calculated as 163.5 $\pm$ 7.5 μs, which is in reasonable agreement with the latest experimental value of 173 $\pm$ 3 μs. The spontaneous radiative lifetimes of the X$_{2}$1 ($\upsilon '=0$) state and the ${\rm a}$2 ($\upsilon '=0$) state were calculated to be 48.6 s and $\sim 8 $ ms, respectively. Our study is expected to be a benchmark transition property computation for comparison with other theoretical and experimental results. The datasets presented in this paper, including the transition dipole moments, are openly available at https://dx.doi.org/10.11922/sciencedb.j00113.00018.

关键词: SbH, transition properties, radiative lifetimes

Abstract: Calculations on the spectroscopic constants and transition properties of the first three states (${\rm a}^{1}\Delta $, ${\rm b}^{1}\Sigma^{+}$, and X$^{3}\Sigma^-$) of the SbH molecule were performed under the relativistic framework using the exact two-component Hamiltonian (X2C). The potential energy curves in the Franck-Condon region were computed and compared with the previous values. Furthermore, the transition dipole moments for the weak spin-forbidden transitions (${\rm b}0^{+}$-X$_{1}0^{+}$, ${\rm b}0^{+}$-X$_{2}$1, X$_{1}0^{+}$-X$_{2}$1, and X$_{2}$1-${\rm a}$2) were reported. The spontaneous radiative lifetime of the ${\rm b}^{1}\Sigma^{+}$ ($\upsilon '=0$) state was calculated as 163.5 $\pm$ 7.5 μs, which is in reasonable agreement with the latest experimental value of 173 $\pm$ 3 μs. The spontaneous radiative lifetimes of the X$_{2}$1 ($\upsilon '=0$) state and the ${\rm a}$2 ($\upsilon '=0$) state were calculated to be 48.6 s and $\sim 8 $ ms, respectively. Our study is expected to be a benchmark transition property computation for comparison with other theoretical and experimental results. The datasets presented in this paper, including the transition dipole moments, are openly available at https://dx.doi.org/10.11922/sciencedb.j00113.00018.

Key words: SbH, transition properties, radiative lifetimes

中图分类号: (Ab initio calculations)

31.15.A-

31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure) 33.70.Ca (Oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors)

Yong Liu(刘勇), Lu-Lu Li(李露露), Li-Dan Xiao(肖利丹), and Bing Yan(闫冰). Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule[J]. 中国物理B, 2022, 31(8): 83101-083101.

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Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule

Relativistic calculations on the transition electric dipole moments and radiative lifetimes of the spin-forbidden transitions in the antimony hydride molecule

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