过渡金属自由离子的光谱参数计算

在原子光谱理论中，自旋－轨道耦合参数及Ｓｌａｔｅｒ积分是两组特别重要的参量。此文以原子理论为基础，提出了类氢波函修正模型，并针对第一组过渡金属的离子进行了参数计算，类氢波函修正模型的计算结果解决了长期以来用类氢波函计算的旋－轨耦合参数小一个量级的问题。对于此模型的合理发一及它的物理基础进行了说明。

CALCULATION OF THE SPECTRA PARAMETERS FOR FREE TRANSITION-METAL IONS

In the theory of atomic spectroscopy, calculating Slater integtais, spin-orbit coupling parameters is often the first and important step.Hydrogen -like wave function model, which has been widely used for its easiness to handle and for it can give out approximately correct Slater integrals, is very poor in deciding the spinorbit coupling Parameter. The large discrepancey derives from that the hydrogen - line wave function bated on only one effective nuclear charge model is smaller to the real wave function in the vicinity of the nuclear. Based on the above analysis we think up a new one named Corrected Slater Wave Function (CSWF) model, which takes the hydrogen - like wave function as its main pet and a little correction term as the other small pet. The CSWF model is successful in calculating both the Slater integrals and spin-orbit Parameter for the transition -metal ions of the first row.