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Transition properties of five lowest–lying singlet and three lowest–lying triplet states of silicon monosulphide molecule
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2021-06-26 , DOI: 10.1016/j.jqsrt.2021.107810
Jinping Zhang , Hui Li , Yanqin Ma

The transition properties of the X1Σ+, C1Σ, D1Δ, A1Π, E1Σ+, a3Σ+, d3Δ, and b3Π states of silicon monosulphide were investigated using the complete active space self-consistent field method, which was followed by the internally contracted multireference configuration interaction approach. The transition dipole moments were calculated for the dipole–allowed transitions between these singlet states and for all transitions between the X1Σ+, a3Σ+, d3Δ, and b3Π states. The radiative lifetimes of the first 16 vibrational levels were 107.6 – 120.5 ns for the A1Π state and 12.8 – 14.1 ns for the E1Σ+ state. Among these dipole–allowed transitions, the emissions from the A1Π – X1Σ+ and E1Σ+ – X1Σ+ systems were strong, whereas those from the b3Π – d3Δ system were weak. The radiative lifetimes of the first 16 levels were 4.3 – 9.8, 3.8 – 35.4, 2.2 – 7.9, and 11.9 – 14.5 ms for the a3Σ+1, a3Σ+0–, d3Δ1, and d3Δ2 states, respectively. These were 117 – 380, 73 – 581, and 137 – 586 μs for the b3Π0+, b3Π1, and b3Π2 states, respectively. Among these forbidden transitions, the b3Π0+ – X1Σ+0+ and b3Π1 – X1Σ+0+ transitions were the strongest. The Franck–Condon factors, Einstein A coefficients, and band origins of all these spontaneous emissions were calculated. The transition properties were compared with the available experimental and theoretical results.



中文翻译:

单硫化硅分子五个最低单线态和三个最低三线态的跃迁特性

X 1 Σ + , C 1 Σ , D 1 Δ, A 1 Π, E 1 Σ + , a 3 Σ + , d 3 Δ, 和 b 3 Π活动空间自洽场方法,其次是内部收缩的多参考配置交互方法。计算了这些单线态之间偶极子允许的跃迁以及 X 1 Σ + , a 3 Σ之间的所有跃迁的跃迁偶极矩+、d 3 Δ 和 b 3 Π 状态。前 16 个振动能级的辐射寿命对于 A 1 Π 状态为 107.6 – 120.5 ns,对于 E 1 Σ +状态为 12.8 – 14.1 ns 。在这些偶极子允许跃迁中,来自 A 1 Π – X 1 Σ +和 E 1 Σ + – X 1 Σ +系统的发射很强,而来自 b 3 Π – d 3 Δ 系统的发射很弱。对于 a 3 Σ ,前 16 个能级的辐射寿命分别为 4.3 – 9.8、3.8 – 35.4、2.2 – 7.9 和 11.9 – 14.5 ms+ 1、a 3 Σ + 0–、d 3 Δ 1和d 3 Δ 2状态分别。对于 b 3 Π 0+、b 3 Π 1和 b 3 Π 2状态,这些分别是 117 – 380、73 – 581 和 137 – 586 μs 。在这些禁止跃迁中,b 3 Π 0+ – X 1 Σ + 0+和 b 3 Π 1 – X 1 Σ + 0+过渡是最强的。计算了所有这些自发辐射的 Franck-Condon 因子、Einstein A 系数和波段起源。将过渡特性与可用的实验和理论结果进行了比较。

更新日期:2021-07-06
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