Calculation of atomic integrals between relativistic functions by means of algebraic methods

We propose the use of Sturmian basis set for relativistic atomic structure calculations. We describe a numerically stable algebraic calculation of one- and two-particle radial integrals. The method is illustrated on the basis set independent calculation of energies, electric dipole moments, hyperfine integrals and parity non-conserving (PNC) amplitude for Cs in Dirac-Hartree-Fock approximation with frozen core orbitals. The previously reported results for electric dipole moments and PNC amplitude are found to be strongly basis dependent.

我们提出将施图尔姆基组（Sturmian basis set）应用于相对论原子结构计算。我们阐述了一种数值稳定的单粒子与双粒子径向积分代数计算方案。通过在冻结核轨道（frozen core orbitals）的狄拉克-哈特里-福克（Dirac-Hartree-Fock）近似下，对铯（Cs）的能量、电偶极矩、超精细积分以及宇称不守恒（parity non-conserving, PNC）振幅开展基组无关性计算，我们对该方法进行了实例验证。研究发现，此前已报道的电偶极矩与PNC振幅相关结果存在显著的基组依赖性。