在相对论耦合团簇理论中包含三重激发和Na性质的计算
Including of triple excitations in the relativistic coupled-cluster formalism and calculation of Na properties
摘要：
本文提出了一种实用的高精度相对论计算单价原子原子结构的方法。该方法以耦合团簇理论为基础，包括对来自核的单、双激发以及涉及价电子的单、双、三重激发的非微扰处理，核电子的三重激发包含在四阶多体微扰理论中。此外，从断开的激励的贡献被纳入。矩阵元素的求值包括图的线和顶点的全阶修饰。由此产生的矩阵元素的形式主义是完整的，通过第四阶和总结某些链的图的所有订单。与发展的方法，我们计算的去除能，磁偶极子超精细结构常数A和电偶极子振幅。实验结果表明，对3s_1/2和3p_1/2态的超精细常数的计算精度优于0.1%。计算得到的3s_1/2 - 3p_1/2;3/2跃迁的偶极振幅与实验值符合得很好，精确度为0.05%。
英文摘要：
A practical high-accuracy relativistic method of atomic structure calculations for univalent atoms is presented. The method is rooted in the coupled-cluster formalism and includes non-perturbative treatment of single and double excitations from the core and single, double and triple excitations involving valence electron. Triple excitations of core electrons are included in the fourth-order of many-body perturbation theory. In addition, contributions from the disconnected excitations are incorporated. Evaluation of matrix elements includes all-order dressing of lines and vertices of the diagrams. The resulting formalism for matrix elements is complete through the fourth order and sums certain chains of diagrams to all orders. With the developed method we compute removal energies, magnetic-dipole hyperfine-structure constants A and electric-dipole amplitudes. We find that the removal energies are reproduced within 0.01-0.03% and the hyperfine constants of the 3s_1/2 and 3p_1/2 states with a better than 0.1% accuracy. The computed dipole amplitudes for the principal 3s_1/2 - 3p_1/2;3/2 transitions are in an agreement with 0.05%-accurate experimental data.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
