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Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found
Science Advances ( IF 13.6 ) Pub Date : 2020-04-03 , DOI: 10.1126/sciadv.aay4058
Stephen H. Yuwono 1 , Ilias Magoulas 1 , Piotr Piecuch 1, 2
Affiliation  

The high-lying vibrational states of the magnesium dimer (Mg2), which has been recognized as an important system in studies of ultracold and collisional phenomena, have eluded experimental characterization for half a century. Until now, only the first 14 vibrational states of Mg2 have been experimentally resolved, although it has been suggested that the ground-state potential may support five additional levels. Here, we present highly accurate ab initio potential energy curves based on state-of-the-art coupled-cluster and full configuration interaction computations for the ground and excited electronic states involved in the experimental investigations of Mg2. Our ground-state potential unambiguously confirms the existence of 19 vibrational levels, with ~1 cm−1 root mean square deviation between the calculated rovibrational term values and the available experimental and experimentally derived data. Our computations reproduce the latest laser-induced fluorescence spectrum and provide guidance for the experimental detection of the previously unresolved vibrational levels.



中文翻译:

量子计算解决了半个世纪的谜题:发现了镁二聚物的难以捉摸的振动状态

镁二聚体(Mg 2)的高振动状态已被认为是研究超冷和碰撞现象的重要系统,至今还没有经过半个世纪的实验表征。迄今为止,尽管有人提出基态电势可能支持另外五个能级,但到目前为止,仅通过实验解决了Mg 2的前14个振动态。在这里,我们基于Mg 2实验研究涉及的基态和激发电子态,基于最新的耦合簇和完整组态相互作用计算,提供了高度准确的从头算势能曲线。我们的基态势能明确地确认存在19个振动水平(约1厘米)计算的振动项值与可用的实验和实验得出的数据之间的-1均方根偏差。我们的计算重现了最新的激光诱导的荧光光谱,并为实验检测以前未解决的振动水平提供了指导。

更新日期:2020-04-06
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