Approaching meV level for transition energies in the radium monofluoride molecule RaF and radium cation Ra+ by including quantum-electrodynamics effects.
Approaching meV level for transition energies in the radium monofluoride molecule RaF and radium cation Ra+ by including quantum-electrodynamics effects.
复制标题
通过引入量子电动力学效应，一氟化镭分子 RaF 和镭阳离子 Ra 的跃迁能量接近 meV 水平。
DOI：
10.1063/5.0053659
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
L. Skripnikov
中科院分区：
文献类型：
--
作者：
L. Skripnikov
据报道，对一氟化镭分子 226RaF 和镭阳离子 226Ra+ 的跃迁能进行了高度准确的理论预测。 RaF 中所考虑的转变 X2Σ1/2 → A2Π1/2 是该分子的主要特征之一，可用于激光冷却 RaF，以便随后测量电子电偶极矩。对于分子和原子预测，我们超越了狄拉克-库仑哈密顿量，并在耦合簇理论中处理高阶电子相关效应，包括四倍和更高的振幅。使用现在针对分子实现的模型 QED 算子，可以无扰地包含量子电动力学 (QED) 的效应。结果表明，在分子和原子计算中包含 QED 效应是解决狄拉克-库仑-布赖特哈密顿量中获得的理论值与实验之间差异的关键因素。与实验值的剩余偏差在几毫伏以内。这比通常被认为是理论分子物理学的指导思想的“化学精度”1 kcal/mol = 43 meV 好一个数量级以上。
Highly accurate theoretical predictions of transition energies in the radium monofluoride molecule, 226RaF, and radium cation, 226Ra+, are reported. The considered transition X2Σ1/2 → A2Π1/2 in RaF is one of the main features of this molecule and can be used to laser-cool RaF for a subsequent measurement of the electron electric dipole moment. For molecular and atomic predictions, we go beyond the Dirac-Coulomb Hamiltonian and treat high-order electron correlation effects within the coupled cluster theory with the inclusion of quadruple and ever higher amplitudes. The effects of quantum electrodynamics (QED) are included non-perturbatively using the model QED operator that is now implemented for molecules. It is shown that the inclusion of the QED effects in molecular and atomic calculations is a key ingredient in resolving the discrepancy between the theoretical values obtained within the Dirac-Coulomb-Breit Hamiltonian and the experiment. The remaining deviation from the experimental values is within a few meV. This is more than an order of magnitude better than the "chemical accuracy," 1 kcal/mol = 43 meV, that is usually considered as a guiding thread in theoretical molecular physics.
影响因子：
64.8
作者：
Andreev, V.;Ang, D. G.;Wu, X.
通讯作者：
Wu, X.