多组态Dirac-Fock方法与准相对论组态相互作用方法的比较研究

利用多组态Dirac-Fock(MCDF)方法与准相对论组态相互作用方法,分别详细计算了低Z、中Z和高Z原子(离子)各个壳层上电子的束缚能、平均轨道半径、总束缚能、激发能、精细结构能级以及类Ne等电子系列离子的2p53s 1,3P1-2p6 1S0跃迁能,并且对这两种方法的结果进行了数值比较.     

Theoretical study on decay of the 4d core-excited states of Cs III

In a recent XUV photoabsorption spectrum of Cs Ⅲ ions by Cummings and O＇Sullivan [2001 J. Phys. B 34 199], rather large linewidths were found for the 4d^95s^25p^6 - 4d^105s^25p^5 transition which are quite in disagreement with corresponding quasi-relativistic multiconfiguration Hartree Fock （MCHF） calculation. In the present work, a detailed multiconfiguration Dirac-Fock study has been carried out to explore this discrepancy. Owing to the detailed consideration of electron correlation effects, some ‘forbidden＇ Auger decay channels, such as 4d^105s^25p^35d and 4d^105s^05p^6, would become ‘open＇. As a result, remarkable improvement of the linewidths has been obtained in our calculation. Furthermore, the theoretical Auger spectrum of the 4d^ 95s^25p^6 core-excited states of Cs Ⅲ ions is Riven in the present work.     

Excitation and decay dynamics of 1s2s inner-shell double-vacancy states of neon atoms

The photo-excitation and Auger decay processes of inner-shell double vacancy states 1s2s2p^6（1,3^S）3s3p of neutral neon atoms have been studied theoretically. Multi-configuration Dirac-Fock （MCDF） calculations have been carried out, with electron correlation effects taken into consideration. The relaxation of core and excited orbitals and configuration interaction are found to be crucial to creating the double vacancy states by single photo-absorption. The predominant decay paths for the double vacancy states turn out to be of the LLM Auger decay to 1s 2s^22p^53s（3p）, KLL Auger decay to 1s^22s2p^43s3p, and KLM Auger decay to 1s^22p^63s（3p）. They lead to further Auger decay, creating the neon ions of multiple charge states. For both double and single vacancy states the spectator type of Auger process is dominated in all the Auger decay processes. Theoretical Anger electron spectra are presented for further investigations, experimental and theoretical.     

Resonance Energies,Absorption Oscillator Strengths and Ionization Potentials for the Element Hassium （Z = 108）

On the basis of successfully predicting low-lying energy levels for the element fermium （Z = 100）, we calculate the resonance energies, absorption oscillator strengths and the first ionization potential of the element hassium （Z = 108） by taking important relativistic and improved electron correlation effects into account using the multiconfiguration Dirac Fock method. These calculations are carried out with the aim of assisting experimental investigations of hassium.     

人类首次获得锕系重元素镄(255Fm)的电子能谱结构

2003年4月25日发表在美国Physical Review Letters上的文章“First Observation of Atomic Levels for the Element Fermium(Z=100)”，详细报道了人类首次对人造锕系重金属元素镄(^255Fm)的电子能谱结构的实验和理论研究结果，这是科学家迄今为止观测到的最重原子的结构，该项研究成果一经     

Np原子外壳层电子波函数性质的理论研究

利用基于多组态Dirac-Fock(MCDF)方法的原子结构性质计算程序包GRASP 2K,在考虑和不考虑相对论效应的情况下,分别计算了超铀元素镎的外壳层电子轨道波函数和轨道束缚能,分析了相对论效应对轨道波函数以及束缚能的影响,并讨论了相对论效应对锕系元素原子半径收缩的影响.     

电子与离子碰撞过程中辐射复合截面的相对论理论研究

在相对论理论框架下,研究了自由电子与离子碰撞的辐射复合过程.在分析影响单电子体系(类H+离子及碱金属离子)辐射复合截面主要因素的基础上,总结出了辐射复合截面在不同情况下的变化规律.     

高离化类Ne铕离子的双电子伴线结构的理论研究

在对高离化态类Ne铕离子及其临近的类Na、类Mg离子的n=3→2跃迁的波长和强度详细计算的基础上，考虑了等离子体中单个谱线的展宽和谱线之间的重叠，得到了类Ne铕离子n=3→2的共振线及其类Na和类Mg离子双电子伴线的结构，并系统地分析了这些伴线对共振线波长和强度的影响.     

类氢U91+离子的辐射复合及其辐射退激发过程的理论研究

基于多组态Dirac-Fock理论方法,利用GRASP92和RATIP以及在此基础上最新发展的RERR06程序,对类氢U⁹¹⁺（1s）离子的辐射复合截面以及辐射退激发过程进行了详细的理论研究.系统地计算了具有确定能量的连续电子被处于基态的类氢U⁹¹⁺（1s）离子俘获到nl （1≤n≤8, 0≤l≤6）轨道形成类氦U⁹⁰⁺（1snl）离子的辐射复合截面,并研究了这辐射复合末态退激发谱的相对强度.研究发现,类氢U⁹¹⁺（1s）离子辐射复合到不同轨道的截面随其主量子数的增大而显著减小;同时,辐射复合末态的退激发对Kα谱线的相对强度有重要影响. 关键词： 辐射复合 多组态Dirac-Fock理论方法 辐射退激发     

酸根离子及其水溶液对镎酰离子结构性质的影响

利用B3LYP杂化密度泛函方法,在相对论有效芯势模型下,优化得到了NpO22+离子及其配合物在气相和水溶液中的几何结构和电子结构, 研究了NO3-、SO42-和CO32-离子及其水溶液对NpO22+离子的结构和性质的影响.结果表明,NpO22+离子结合各种酸根离子后其Np=O键的键长都有明显增长、Np和O原子的价电子轨道能均有升高,而考虑溶剂化效应后酸根离子的影响将减小.电荷分析发现,结合酸根离子后,NpO22+中Np和O原子间形成的共价键的强度减弱、键长增长.对NpO22+离子与三种酸根离子的理论结合能的比较显示,NpO2CO3分子最为稳定.