论文标题
rhenium的精制核磁偶极偶极时刻：$^{185} $ re and $^{187} $ re
Refined nuclear magnetic dipole moment of rhenium: $^{185}$Re and $^{187}$Re
论文作者
论文摘要
获得了$^{185} $ re和$^{187} $ re nuclei的磁偶极矩的精制值。为此，我们执行了一个相对论耦合群集和密度函数理论的计算REO $ _4^ - $阴离子的屏蔽常数。在此计算中，我们使用价值核的伍兹 - 撒克逊电位明确地包括单粒子核模型中有限核磁化分布的影响。通过将屏蔽常数$σ= 4069（389）$ 〜ppm与可用的实验核磁共振数据相结合，我们获得了值：$μ（^{185} {\ rm re}）= 3.1567（3）（3）（12）（12）μ_n，μ（^3.37} {3.3.3.3.118918 μ_n$，其中第一个不确定性是实验性的，第二个是由于理论引起的。磁矩的精制值与成列表的值不一致，$μ（^{185} {\ rm re}）= 3.1871（3）μ_n，μ（^{187} {\ rm re} {\ rm re}）= 3.2197（3）（3）（3）μ_n$，用于屏蔽的值，该值为shidled counts cole car car car car car cc cc cc cc cc cc cc castion car s car re $^{7+} $，而不是分子阴离子。核磁矩的更新值解决了基于成列表的磁矩值和可用的实验测量值的H样rhenium离子超细结构的理论预测之间的分歧。使用这些实验数据，我们还提取了[J.中引入的核磁化分布参数的值。化学物理。 \ textbf {153}，114114（2020）]，这是预测rhenium化合物的超细结构常数所必需的。
The refined values of the magnetic dipole moments of $^{185}$Re and $^{187}$Re nuclei are obtained. For this, we perform a combined relativistic coupled cluster and density functional theory calculation of the shielding constant for the ReO$_4^-$ anion. In this calculation, we explicitly include the effect of the finite nuclear magnetization distribution in the single-particle nuclear model using the Woods-Saxon potential for the valence nucleon. By combining the obtained value of the shielding constant $σ=4069(389)$~ppm with the available experimental nuclear magnetic resonance data we obtain the values: $μ(^{185}{\rm Re})=3.1567(3)(12) μ_N, μ(^{187}{\rm Re})=3.1891(3)(12) μ_N$, where the first uncertainty is the experimental one and the second is due to theory. The refined values of magnetic moments are in disagreement with the tabulated values, $μ(^{185}{\rm Re})=3.1871(3) μ_N, μ(^{187}{\rm Re})=3.2197(3) μ_N$, which were obtained using the shielding constant value calculated for the atomic cation Re$^{7+}$ rather than the molecular anion. The updated values of the nuclear magnetic moments resolve the disagreement between theoretical predictions of the hyperfine structure of H-like rhenium ions which were based on the tabulated magnetic moment values and available experimental measurements. Using these experimental data we also extract the value of the parameter of nuclear magnetization distribution introduced in [J. Chem. Phys. \textbf{153}, 114114 (2020)], which is required to predict hyperfine structure constants for rhenium compounds.
