论文标题
x $ _2^{2+} $和x $ _3^{2+} $ ions x $ _2^{2+} $ ions（x = zn，cd，cd，hg）中的相对论和QED更正x $ _2^{2+} $和x $ _3^{2+} $和x $ _3^^{2+}
Relativistic and QED corrections to one-bond indirect nulcear spin-spin couplings in X$_2^{2+}$ and X$_3^{2+}$ ions (X = Zn, Cd, Hg)
论文作者
论文摘要
在含Hg的系统中，汞核之间的间接核自旋旋转耦合张量，$ \ MATHBF J $，可能是很少的KHz阶，并且是最大的测量。我们对电子机制背后的物理学进行了分析，这些物理是有助于单键和两键耦合$^n {\ Mathbf J} _ {\ Mathrm {hg} - \ Mathrm {hg}} $（$ n = 1，2 $）。 We performed calculations for $J$-couplings in X$_2^{2+}$ and $X_3^{2+}$ ions ($X$ = Zn, Cd, Hg), within polarization propagator theory, using the random phase approximation (RPA) and the pure zeroth order approximation (PZOA), with Dirac-Hartree-Fock (DHF) and Dirac-Kohn-Sham （DKS）轨道，无论是四组分还是ZORA水平。我们表明，“顺磁性”机制的贡献超过99.98 \％，达到了耦合张量的总各向同性成分。通过对响应函数总价值涉及的分子和原子轨道的分析，我们发现$ s $ type Valence原子轨道在耦合的描述中具有主要作用。这一事实使我们能够开发出一个有效的模型，可以估算从上述离子中对$ j $耦合的影响。估计的Q校正是在间隔$（0.7; 〜1.7）$ \％的相对论一键$^1 {\ Mathbf j} $耦合中的总相对论效应中的$ \％的。在研究系统中总各向同性耦合常数的离子。我们还表明，估计的QED更正对每个原子$ x $的核电$ z $以powerlaw $ \ propto z^5 $的形式产生了可见的依赖。
The indirect nuclear spin-spin coupling tensor, $\mathbf J$, between mercury nuclei in Hg-containing systems can be of the order of few kHz and one of the largest measured. We conduct an analysis of the physics behind the electronic mechanisms that contribute to the one- and two-bond couplings $^n {\mathbf J}_{\mathrm{Hg}-\mathrm{Hg}}$ ($n=1, 2$). We performed calculations for $J$-couplings in X$_2^{2+}$ and $X_3^{2+}$ ions ($X$ = Zn, Cd, Hg), within polarization propagator theory, using the random phase approximation (RPA) and the pure zeroth order approximation (PZOA), with Dirac-Hartree-Fock (DHF) and Dirac-Kohn-Sham (DKS) orbitals, both at four-component and ZORA levels. We show that the "paramagnetic-like" mechanism contribute with more than 99.98\% to the total isotropic component of the coupling tensor. By means of an analysis of the molecular and atomic orbitals involved in the total value of the response function, we find that the $s$-type valence atomic orbitals have a predominant role in the description of the coupling. This fact allows us to develop an effective model from which quantum electrodynamics (QED) effects on $J$-coupling in the aforementioned ions can be estimated. The estimated QED corrections were found in the interval $(0.7; ~ 1.7)$\% of the total relativistic effect on isotropic one-bond $^1 {\mathbf J}$ coupling and from the interval $(-0.2; ~ -0.4)$\%, in Zn-containing ions, to $(-0.8; ~ -1.2)$\%, in Hg-containing ions, of the total isotropic coupling constant in the studied systems. We also show that estimated QED corrections cast a visible dependence on the nuclear charge $Z$ of each atom $X$ in the form of a power-law $\propto Z^5$.
