类锂碳离子能级,波函数和跃迁几率

用组态相互作用程序ＣＩＶ３计算了类锂碳离子能级、波函数和跃迁几率，并与相对论多组态ＤｉｒａｃＦｏｃｋ程序ＭＣＤＦ的计算结果进行了比较。两种方法的结果符合得很好。     

基态类Ne锗离子双电子复合的半相对论计算

采用半相对论多组态Ｈａｒｔｒｅｅ一Ｆｏｃｋ模型，计算了类Ｎｅ锗离子经过３ｌ３ｌ＇和４ｌ４ｌ＇双激发态到类Ｎａ离子单激发态的态对态双电子复合速率系数，同时给出了描写上述复合过程的参数Ｂ和。通过对求和而获得的部分双电子复合速率系数与其它理论计算结果进行了比较。     

类Be离子电子碰撞电离的速率系数计算

本文用Ｓａｍｐｓｏｍ等的“Ｚ－标度类氢模型和库仑玻恩交换近似”方法，修改了Ｓａｍｐｓｏｎ理论中关于屏蔽常数的定义，选用电子机轨道平均半径标准，使用多组态Ｈａｒｔｒｅｅ－Ｆｏｃｋ（ＭＣＨＦ）及多组态Ｄｉｒａｃ－Ｋｏｃｋ（ＭＣＤＦ）方法计算屏蔽常数，并给出了类Ｂｅ离子Ｃ＾２＾＋，Ｎ＾３＾＋，Ｏ＾４＾＋，Ｎｅ＾６＾＋及Ｆｅ＾２＾２＾＋的电离速率系统。从计算结果，可以看到高荷电靶离子的相对论效应。     

类氧离子CoⅩⅩ,NiⅩⅪ,CuⅩⅩⅡ和ZnⅩⅩⅢ精细结构能级…

本文用相对论多组态Ｄｉｒａｃ－Ｆｏｃｋ广义平均能级（ＭＣＤＦ－ＥＡＬ）模型计算了可能成为激光工作物质的类氧离子ＣｏⅩⅩ，ＮｉⅩⅪ，ＣｕⅩⅩⅡ和ＺｎⅩⅩⅢ的４８个精细结构能级和９３个３ｓ－３ｐ跃迁波长。３ｐ组态能级和３ｓ－３ｐ跃迁波长是本文首次预言的。     

锶Sr,钡Ba和镭Ra的单光子电四极矩光谱跃迁的理论研究

用带有Ｂｒｅｉｔ和ＱＥＤ修正的全相对论多组态Ｄｉｒａｃ－Ｆｃｃｋ平均能级（ＭＣＤＦ－ＡＬ）模型,计算了碱土金属Ｓｒ、钡Ｂａ和镭Ｒａ的单光子电四极矩＾１Ｄ－＾１Ｓ跃迁的光谱能量间隔,最大跃迁几率和振子强度。计算中考虑了重要的相对论效应、电子关联效应和核的有限体积效应,所得的结果与国外早期发表的结果进行了比较,此外还首次从理论上预言了镭Ｒａ的单光子电四极矩＾１Ｄ－１Ｓ光谱跃迁。     

类氧离子CoⅩⅩ，NiⅩⅪ，CuⅩⅩⅡ和ZnⅩⅩⅢ精细结构能级和跃迁波长的MCDF计算

本文用相对论多组态Ｄｉｒａｃ－Ｆｏｃｋ广义平均能级（ＭＣＤＦ—ＥＡＬ）模型计算了可能成为激光工作物质的类氧离子ＣｏⅩⅩ，ＮｉⅩⅪ，ＣｕⅩⅩⅡ和ＺｎⅩⅩⅢ的４８个精细结构能级和９３个３ｓ—３ｐ跃迁波长。３ｐ组态能级和３ｓ—３ｐ跃迁波长是本文首次预言的。     

W^71＋离子态—态双电子复合速度系数的计算

基于Ｃｏｗａｎ相对论多组态ＨＦＲ程序，计算了高离化类锂钨离子在０．１－９ｋｅＶ能量范围内，对应于Δｎ＝０．１的态－态双电子复合速率系数。讨论了速率系数随电子温度，复合类型及中间双激发态中俘获电子的主量子数的变化。     

类氧铥离子辐射跃迁几率和激发态寿命的GRASP计算

使用扩展的相对论多组态自洽场方法计算了类氧铥离子的精细结构能级，跃迁波长，自发辐射跃迁几率，受激辐射跃迁几率，振子强度和激发态寿命。从计算结果发现：在３ｐ－３ｓ跃迁中有４个跃迁很有可能实现粒子数反转而辐射激光。     

ThLⅩⅩⅩⅢ和ULⅩⅩⅩⅤ离子的能级和相干辐射波长计算

本文用相对论多组态Ｄｉｒａｃ－Ｆｏｃｋ广义平均能级（ＭＣＤＦ－ＥＡＬ）模型计算了自然界中天然存在的重稳定元素Ｔｈ和Ｕ的类氧离子能级和相干辐射波长值。     

Pb的类Fe、Co、Ni、Cu、Zn离子(Pb~(52 )-Pb~(56 ))能级和跃迁的相对论计算

采用相对论多组态平均能级模型（ＧＲＡＳＰ２－ＡＬ），计算了Ｐｂ的类Ｆｅ、Ｃｏ、Ｎｉ、Ｃｕ、Ｚｎ离子（Ｐｂ５２＋－Ｐｂ５６＋）的精细结构能级、跃迁波长、自发辐射跃迁几率、受激辐射跃迁几率和振子强度。波长的计算结果与实验值和文献的计算结果进行了比较     

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Using the fully relativistic configuration interaction (RCI) method and the multi-configuration Dirac-Fock (MCDF) method and taking quantum electrodynamical (QED) effect and Breit correction into account, wavelengths, transition probabilities and oscillator strengths were calculated for electric dipole (E1) transitions and magnetic dipole (M1) transitions in Au⁵⁰⁺ ion. The obtained energy levels of some excited states and wavelengths of transitions in Au⁵⁰⁺ ion from the method were compared with other theoretical and experimental results, and a good agreement with other results was shown. The calculated transition probabilities and oscillator strengths in E1 transitions using the velocity and length gauges respectively confirmed the accuracy of our calculations. The calculation results indicated that for high-Z highly ionized atom, some forbidden transitions could be very important.     

Relativistic Calculations for Be-like Iron

Relativistic configuration interaction calculations for the states of 1s²2s², 1s²2s3l (l=s,p,d) and 1s²2p3l (l=s,p,d) configurations of iron are carried out using relativistic configuration interaction (RCI) and multi-configuration Dirac-Fock (MCDF) method in the active interaction approach. In the present calculation, a large-scale configuration expansion was used in describing the target states. These results are extensively compared with other available calculative and experimental and observed values, the corresponding present results are in good agreement with experimental and observed values, and some differences are found with other available calculative values. Because more relativistic effects are considered than before, the present results should be more accurate and reliable.     

Electron impact excitation into the 3p<Superscript>5</Superscript>4p levels from the 3p<Superscript>5</Superscript>4s metastable levels of argon

Electron impact excitation cross sections of argon from the 3p ⁵4s matastable states to the excited states of 3p ⁵4p configuration were calculated by using the fully relativistic distorted wave method, based on the multi-configuration Dirac-Fock (MCDF) theory. The influence of electron correlation effects on cross sections were discussed in detail. For low energy impact, it is found that the electron correlation effects have a large influence on the cross sections and make the cross sections smaller. However, this influence become smaller with the increasing of incident electron energy. The present results are in good agreement with the experiments of Boffard et al. [Phys. Rev. A 59, 2749 (1999)] in most cases.     

Energies, Auger and radiative probabilities of the doubly-excited 1s23l3l′ states for Be-like neon

Energy levels, Auger decay and radiative transition rates of the doubly-excited 1s ²3l3l′ states for Be-like neon are calculated using relativistic Multiconfiguration Dirac-Fock (MCDF) method. Electron correlation and relaxation effects are taken into account. The magnitude of Auger rates for the 35 doubly-excited states and their decay channels are discussed. Present calculated values are in agreement with the latest experimental electron spectra as well as other theoretical results.     

MCDF程序包和电偶极辐射跃迁几率的相对论计算程序

本文讨论如何利用Grant等多组态Dirac-Fock(MCDF)程序包(1980)中的现成资源,依据相对论辐射跃迁的普遍理论,计入组态相互作用和跃迁中的轨道驰豫效应,在Coulomb规范和长度规范下,续编原子的电偶极辐射跃迁几率的计算程序。     

类氦氪离子双电子复合的相对论计算

本文采用相对论性的Flexible Atomic Code (FAC)程序计算类氦氪离子的双电子复合截面及速率系数。其中自电离速率的计算采用相对论扭曲波近似，并考虑了组态相互作用的影响。文中还将所得的自电离和总辐射速率与采用MCDF和HULLAC计算得到的结果作了比较。我们检验了n-3标度律的有效性并用它对速率系数做了外推。文中还讨论了辐射分支比随不同共振峰和原子序数的变化以及级联辐射的影响。     

Systematic multi-configuration Dirac-Fock calculations of the Kα and Kβ X-ray spectra of silicon ions

The transition energies, absorption oscillator strengths, line strengths and transition probabilities between computed levels are reported for the He-like to Ne-like Silicon ion sequences. Wavefunctions were determined relativistic configuration interaction (RCI) and multi-configuration Dirac-Fock (MCDF) technique included the Breit interaction, quantum electrodynamic (QED) corrections and nuclear mass corrections. The calculated values are in good agreement with the available experimental data and the recent theoretical values obtained from other methods. These data provide reference values for the level lifetimes, charge state distributions, and average charge of silicon plasmas.     

Relativistic Configuration Interaction Calculations on Kα X-Ray Satellites of Manganese

With contributions from Breit interaction, quantum electrodynarnics （QED） corrections and nuclear mass corrections to the initial and final levels are taken into account. The transition energies, transition probabilities, and absorption oscillator strengths of Kα x-ray from Mn XVII to Mn XXIV have been calculated by using relativistic configuration interaction （RCI） and multi-configuration Dirac Fock （MCDF） method in the active interaction approach. Compared with the only available experimental transition data on He-like and Li-like manganese, the present results are in good agreement with them, and the rest of transition data of the present results are new ones. These wide range data can provide useful parameters for the study of the manganese plasma.     

Ab initio study of ground and low-lying excited states of MgLi and MgLi+ molecules with valence full configuration interaction and MRCI method

The ground and low-lying excited states of MgLi and MgLi⁺ molecules have been investigated. The potential energy curves and the permanent and transition dipole moments of the MgLi and MgLi⁺ molecules are determined making use of the multi-reference configuration interaction and valence full configuration interaction with large basis sets. The core–valence correlation and scalar relativistic correction are also taken into account with aug-cc-pCVQZ basis set and the third-order Douglas–Kroll Hamiltonian approximation, respectively. The transition dipole moments are used to evaluate the radiative lifetimes of the vibrational levels for the low-lying excited states of the MgLi and MgLi⁺ molecules. The derived spectroscopic constants of the ground and low-lying excited states are in good agreement with available experimental and theoretical works.