Feng Yanan, Zhu Zhunlue
College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China.
College of Physics and Material Science, Henan Normal University, Xinxiang 453007, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2019 Jul 5;218:184-190. doi: 10.1016/j.saa.2019.04.002. Epub 2019 Apr 8.
The potential energy curves are calculated for the aΠ, bΣ, cΣ, dΠ, and eΣ states of the AlO cation using the valence internally contracted multireference configuration interaction approach. The transition dipole moments are computed between these states. To improve the reliability and accuracy of the potential energy curves, several corrections are included, namely, Davidson correction, core-valence correlation and scalar relativistic corrections, as well as extrapolation of the potential energies to the complete basis set limit. The rotationless radiative lifetimes of all vibrational levels are of the orders of 10 to 10 s for the bΣ state, which are so long that the transitions generating from the bΣ state are almost impossible to occur. Those are several ten to several hundred ns for the eΣ state, and several μs for the cΣ and dΠ states, which indicate that the transitions originating from the eΣ, cΣ, and dΠ states occur easily. The largest Einstein coefficient of the transitions from the bΣ-aΠ system is approximately 10, suggesting that these transitions are too weak to be recorded through spectroscopy. The Einstein coefficients of many transitions from the cΣ-aΠ, dΠ-aΠ, dΠ-cΣ, and eΣ-aΠ systems are large, indicating that these transitions are able to be measured via spectroscopy. The transition properties reported in this study can be employed to detect the spectroscopy from the AlO cation both in outer space and in experiment.
采用价层内收缩多参考组态相互作用方法计算了AlO阳离子的aΠ、bΣ、cΣ、dΠ和eΣ态的势能曲线。计算了这些态之间的跃迁偶极矩。为了提高势能曲线的可靠性和准确性，纳入了几种修正，即戴维森修正、芯价相关和标量相对论修正，以及将势能外推到完全基组极限。对于bΣ态，所有振动能级的无转动辐射寿命在10到10 秒的量级，如此之长以至于从bΣ态产生的跃迁几乎不可能发生。对于eΣ态，辐射寿命为几十到几百纳秒，对于cΣ和dΠ态为几微秒，这表明源自eΣ、cΣ和dΠ态的跃迁很容易发生。从bΣ-aΠ系统跃迁的最大爱因斯坦系数约为10，表明这些跃迁太弱，无法通过光谱记录。从cΣ-aΠ、dΠ-aΠ、dΠ-cΣ和eΣ-aΠ系统的许多跃迁的爱因斯坦系数很大，表明这些跃迁能够通过光谱测量。本研究报道的跃迁性质可用于在外层空间和实验中探测AlO阳离子的光谱。
