Accurate ab initio calculations of RaF electronic structure appeal to more laser-spectroscopical measurements.
Accurate ab initio calculations of RaF electronic structure appeal to more laser-spectroscopical measurements.
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RaF 电子结构的准确从头计算需要更多的激光光谱测量。
DOI：
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发表时间：
2021
影响因子：
4.4
通讯作者：
T. Giesen
中科院分区：
文献类型：
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作者：
A. Zaitsevskii;L. Skripnikov;N. Mosyagin;T. Isaev;R. Berger;A. Breier;T. Giesen
近年来，在短寿命放射性化合物的激光光谱研究方面取得了突破性进展，首次测量了一氟化镭分子（RaF）的紫外/维斯光谱。我们报告的结果，从高精度从头计算的RaF电子结构的地面和低洼的激发电子态。两种不同的方法与实验从电子基态到2Π1/2和2Π3/2态的激发能非常吻合，但对于2 π 1/2激发电子态，它们一致且明确地导致偏离基于实验的绝热跃迁能量估计，并表明需要更多的测量来澄清2Δ态的光谱归属。
Recently, a breakthrough has been achieved in laser-spectroscopic studies of short-lived radioactive compounds with the first measurements of the radium monofluoride molecule (RaF) UV/vis spectra. We report results from high-accuracy ab initio calculations of the RaF electronic structure for ground and low-lying excited electronic states. Two different methods agree excellently with experimental excitation energies from the electronic ground state to the 2Π1/2 and 2Π3/2 states, but lead consistently and unambiguously to deviations from experimental-based adiabatic transition energy estimates for the 2Σ1/2 excited electronic state, and show that more measurements are needed to clarify spectroscopic assignment of the 2Δ state.