论文标题
超精细结构参数的多对素化计算中的天然轨道
Natural orbitals in multiconfiguration calculations of hyperfine structure parameters
论文作者
论文摘要
我们正在使用完全相对论的多探针方法来重新研究钠的超细结构。在完全相对论的方法中，计算策略与Jönsson等人中使用的原始非派别对应物有所不同。 （Phys。Rev.A 53（1996）4021）。数值不稳定性迫使我们使用具有一些广泛意外影响的逐层方法。发现核心相关性很重要，因此需要在充分的轨道基础上进行描述。天然轨道基础从逐层方法中为轨道基础提供了有趣的替代方法，从而使我们能够克服后者的某些缺陷，从而导致磁性偶极性超细结构结构恒定值与观察非常吻合。努力评估自然轨道基础的可靠性并说明其效率。
We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart used in Jönsson et al. (Phys. Rev. A 53 (1996) 4021). Numerical instabilities force us to use a layer-by-layer approach that has some broad unexpected effects. Core correlation is found to be significant and therefore requires to be described in an adequate orbital basis. The natural-orbital basis provides an interesting alternative to the orbital basis from the layer-by-layer approach, allowing us to overcome some deficits of the latter, giving rise to magnetic dipole hyperfine structure constant values in excellent agreement with observations. Effort is made to assess the reliability of the natural-orbital bases and to illustrate their efficiency.
