搜索

x
中国物理学会期刊

Ni12+离子基态电四极矩的相对论计算

Relativistic calculation of the ground-state electric quadrupole moment of Ni12+

PDF
导出引用
  • a高电荷离子光钟因其对环境干扰的极低敏感性和对精细结构常数随时间变化的高敏感性,成为下一代时间频率标准和基础物理检验的重要候选体系。 Ni12+ 离子作为典型的高电荷离子,其基态电四极矩是评估光钟系统频移不确定度的关键参数,然而高精度理论计算仍面临电子关联效应、相对论效应以及量子电动力学修正的多重挑战。本文采用四分量相对论 Fock 空间耦合簇方法,系统计算了 Ni12+ 离子基态 3P2 的电四极矩。计算中系统考察了基组收敛性以及电子关联模型对电四极矩的影响,并纳入了量子电动力学修正。结果表明,三重激发关联对电四极矩具有系统性的负贡献,其量级显著大于基组不完备修正和量子电动力学修正,必须在高精度计算中予以考虑。本文推荐的电四极矩值为 0.07290(5) ea02,给出了更小的理论不确定度估计。本研究为 Ni12+离子光钟的系统频移评估提供了可靠的理论基准,所建立的计算方案可推广至其他高电荷离子光钟体系。

     

    Highly charged ions (HCIs) are attractive candidates for next-generation optical clocks because their compact electronic orbitals strongly suppress environmental perturbations while retaining high sensitivity to possible variations of fundamental constants. Ni^12+ has a 3s^2 3p^4 ground configuration and supports the ultranarrow ^3P_2-^3P_0 clock transition. The electric quadrupole moment of its ^3P_2 ground state directly determines the coupling to stray electric-field gradients and is therefore an essential input for evaluating the quadrupole shift. Its accurate determination is nevertheless demanding because the property depends on the combined effects of relativistic interactions, multielectron correlation, basis-set completeness, and quantum electrodynamic (QED) corrections.
    We calculate the electric quadrupole moment of the Ni^12+ ground state (^3P_2, |M_J|=2) by combining a four-component Dirac-Coulomb-Gaunt Hamiltonian, the relativistic Fock-space coupled cluster (FSCC) method, and a finite-field treatment. Ni^10+ is used as the closed-shell Fermi vacuum, and the target Ni^12+ states are described in the two-hole sector. The quadrupole moment is obtained from the first-order response of the correlated energy to an external electric-field gradient. Calculations with the dyall.aaeXz (X=2,3,4) and aug-cc-pV5Z basis sets are used to establish basis-set convergence. Single and double excitations are included in the large orbital space, whereas explicit triple excitations are evaluated with dyall.aae2z and dyall.aae3z basis sets and a virtual-orbital cutoff of 100 a.u. The QED contribution is estimated using effective potentials that account for Uehling vacuum polarization and model self-energy effects.
    For the quadrupole moment, the aae4z and aug-cc-pV5Z results differ by only 5.4\times10^-6\,ea_0^2, demonstrating that the one-electron basis is well converged. The effective QED correction is -5.96\times10^-5\,ea_0^2. In comparison, the triple-excitation correction reaches -2.09\times10^-4\,ea_0^2 at the aae3z level and is therefore substantially larger than both the residual basis-set and QED contributions. By combining the converged FSCCSD value with these corrections, we recommend
    \theta(3s^2 3p^4\,^3P_2, |M_J|=2)=0.07290(5)\,ea_0^2.
    The quoted uncertainty is dominated by the basis-set dependence of the triple-excitation contribution.
    These results show that explicit higher-order electron correlation is the leading refinement required for a reliable quadrupole moment of Ni^12+. The present finite-field FSCC strategy provides a systematically improvable route to electric multipole moments of open-shell HCIs and supplies a high-accuracy theoretical input for evaluating quadrupole shifts in the Ni^12+ optical clock.

     

    目录

    /

    返回文章
    返回