Ti^19＋离子的能量和量子亏损

利用全实加关联（FCPC）方法计算了类锂Ti^19＋离子的激发态1s2nl（l=d,f,n≤9）的非相对论的电离能;将相对论效应（电子动能的相对论修正,Darwin项,电子-电子接触项以及轨道-轨道相互作用）和质量极化效应作为微扰,计算了它们对体系能量的修正;利用有效核电荷方法计算了电子的量子电动力学（QED）效应对电离势和激发能的贡献。在用FCPC方法得到的Ti^19＋离子的激发态能量的基础上,以单通道量子亏损理论（QDT）为依据,计算了这两个Rydberg系列的量子数亏损;将得到的量子数亏损作为输入,根据Rydberg公式又实现了对任意高激发态的能量的理论预言。

Energy and Quantum Defect of Ti19+ Ion

The nonrelativistic ionization potentials of 1s^2 nl states （l=d,f,n≤9） for the lithium-like ions of Ti^19＋ were calculated by using the Full-core plus correlation （FCPC） method,and the relativistic effects and mass polarization effects are evaluated with the Pauli-Breit operators as the first-order perturbation corrections. In order to obtain the high-precision theoretical results, the contribution from quantum-electrodynamics （QED） correction was also included by using the effective nuclear charge. Based on the energies and wave functions of ls^2nl excited states （l=d,f,n≤9） for lithium-like ions obtained from the FCPC method,the quanfum defects for every Rydberg series of these ions were determined with the single channel quantum defect theory,which should be a smooth function of energy and approximated by a weakly varying function of energy. With the quantum defects obtained in this work as input, the term energies for lowly excited states were calculated again by the iteration method. Thus, the accurate predictions make it possible to predict the highly excited energy below the threshold region of these systems and the results should be reasonable and accurate.