【摘要】 采用一种新的数值计算方法求解原子体系的相对论Hartree-Fock(RHF)方程.给出了Breit作用中迟滞项的非常清晰、简洁的表示形式.利用建立起来的理论方法和计算程序,计算了Na原子nd(n=17—31)系列能级的精细结构.有别于其他理论计算中多采用微扰论方法,用RHF方法通过自洽迭代直接求解精细结构的能级分裂值,得到了与实验值基本一致的精细结构倒置的计算结果.结果表明相对论架构下原子实电子与价电子的交换作用是导致精细结构反转的主要原因.用微扰方法计算了精细结构分裂中的Breit效应,使得到的计算结果更进一步接近于实验值,且明显优于其他理论结果.更多还原

【Abstract】 A new numerical calculation method has been used to solve the relativistic Hartree-Fock (RHF) equation of atomic system. The retardation term in Breit interaction was given in a explicit and succinct formulation. The established theoretical method and computational program have been used to study the fine structure of nd(n=17—31) series of sodium. We obtained the fine structures by using RHF method in a self- consistent procedure for the first time, rather than perturbation method often used by other authors. The results show that the exchange interaction between the core and valence electrons in the frame of relativity is the main reason of abnormal fine structure. By combining the effect of Breit interaction, it is shown that a relativistic calculation reproduces the inverted fine structure of sodium exactly and our work is far better than other theoretical results.更多还原