类氮KⅩⅢ,CaⅪⅤ,ScⅩⅤ和TiⅩⅥ精细结构能级和跃迁波长的相对论多组态Dirac-Fock计算

本文用相对论多组态Dirac-Fock广义平均模型(MCDF-EAL)计算了可能成为激光工作物质的类氮KXIII,CaXIV,ScXV和TiXVI的2s²p³,2s²p⁴,2p⁵,2s²p²3s,2s²p²3p组态的各44条精细结构和24条3s—3p组态跃迁波长,其中关于KXIII,CaXIV,ScXV的3s,3p组态的计算值是本文预言的。     

氮原子同位素计算

本文利用多组态Dirac-Hartree-Fock和相对论组态相互作用的方法计算了氮原子的同位素¹⁴N和¹⁵N的四对能级跃迁：3s⁴P→3p⁴P°,3s⁴P→3p⁴D°,3s²D→5p²D°,和3s²P→3p²P°相应的特殊质量位移系数和场因子. 由计算所得的正常质量位移,特殊质量位移系数和场因子获得了氮原子同位素的正常质量位移、特殊质量位移和场位移. 同时将计算结果和报道的实验和理论计算结果进行了比较.     

PdXIV-CdXVI离子4s24p3和4s4p4组态精细结构能级与跃迁的扩展分析

 用多组态HXR理论方法对KrIV-CdXVI离子4s²4p³和4s4p⁴组态的精细结构能级进行了分析计算。在已有研究工作的基础上，通过对4s²4p³和4s4p⁴组态能级的实验观测值与HXR计算结果之差ΔE沿等电子序列变化规律的分析，找出了ΔE随有效核电荷数Zc变化的规律，预言并计算了PdXIV-CdXVI离子4s²4p³和4s4p⁴组态能级，大部分预言计算值与实验结果的偏差小于100 cm^-1。由此还进一步计算了PdXIV-CdXVI子4s²4p³－4s4p⁴跃迁的谱线波长、振子强度和跃迁概率。结果表明：除了4s²4p³ 2D5/2－4s4p⁴ 2D5/2跃迁的谱线波长（29.992 nm）与实验值相差0.018 nm外，对于其余5条谱线，预言值与实验值的偏差均不超过0.005 nm。     

类镍等电子系列离子M1,M2,E2禁戒跃迁特性的理论研究

利用基于全相对论框架下的多组态Dirac-Fock理论方法发展起来的程序包GRASP92和新发展的处理辐射跃迁过程的程序REOS99，计算了类镍等电子系列离子(Z=45—95)的基组态3s²3p⁶3d¹⁰¹S₀以及低激发组态3s²3p⁶3d⁹4l,3s²3p⁵3d¹⁰4l和3s3p⁶3d¹⁰4l(l=s,p,d,f)的能级及其向基态的M1,M2,E2禁戒跃迁概率.通过分析高离化类镍离子在特定的原子序数范围内由于存在能级交叉而产生的强组态相互作用，解释了高离化类镍离子禁戒跃迁概率的反常变化现象，探讨了禁戒跃迁概率受强组态相互作用影响而变化的一般规律.     

相对论效应对类锂离子能级结构及辐射跃迁性质的影响

利用基于多组态Dirac-Hartree-Fock(MCDHF) 理论方法的相对论原子结构计算程序包GRASP2K, 细致计算了中性锂原子、类锂Be⁺, C³⁺, O⁵⁺, Ne⁷⁺, Ar¹⁵⁺, Fe²³⁺, Mo³⁹⁺, W⁷¹⁺及U^{89 +} 离子基组态及较低的激发组态1s²nl (n = 2---4, l =s,p,d,f) 的精细结构能级, 以及各能级间发生电偶极(E1) 自发辐射跃迁的能量、概率及振子强度. 同时, 在非相对论极限下, 计算了其相关原子参数. 通过对相对论及非相对论计算结果的比较, 系统研究了相对论效应对类锂等电子系列离子能级结构及E1跃迁性质的影响, 揭示了随原子核电荷数Z变化时, 跃迁能、振子强度强烈依赖于量子数n, l, j变化的规律; 同时, 目前的计算结果与其他已有的理论计算及实验测量结果进行了比较.     

碱金属Li,Na,K,Rb,Cs,Fr的ns2S1/2,np2P1/2,3/2, nd2D3/2,5/2 和nf2F5/2,7/2 里德伯能级理论研究

本文在多通道量子数亏损理论(MQDT)框架下,利用相对论多通道理论(RMCT),分别在冻结实近似、 考虑Δl=-1的偶极极化效应、Δl=+1的偶极极化效应、Δl=± 1的偶极极化效应、伸缩模效应以及同时考虑偶极极化效应和伸缩模效应等不同层次近似下,系统地计算了碱金属Li, Na, K, Rb, Cs和Fr七个里德伯系列的能级,即ns²S_1/2, np²P_1/2, np²P_3/2, nd²D_3/2, nd²D_5/2, nf²F_5/2 和nf²F_7/2.计算结果表明,电子关联效应对碱金属原子的里德伯能级的影响很大.总的来说,偶极极化效应比伸缩模效应重要,而在偶极极化效应中, Δl = + 1的偶极极化效应比Δl = - 1的偶极极化效应重要.但对于Na的ns²S_1/2,(nd²D_3/2,nd²D_5/2)里德伯系列的能级,和Li的(np²P_1/2,np²P_3/2)里德伯系列的能级,是伸缩模效应比较重要.     

高剥离类钠离子3s2S—3d2电四极矩E2光谱跃迁的理论计算

 利用全相对论性多组态Dirac-Fock平均能级方法系统地计算了高剥离类钠离子3s²S—3d²D(Z=14～103）电四极矩E2光谱跃迁的能级间隔，跃迁几率和振子强度，计算中考虑了核的有限体积效应，Breit修正和QED修正，所得结果和最近的实验数据及理论计算值进行了比较，计算结果表明：高原子序数的高荷电离子的电四极矩E2光谱跃迁的跃迁几率和中性原子的电偶极E1的相当，在ICF和MCF高温高密度激光等离子体中，电四极矩E2光谱跃迁过程不容被忽视。     

类铷W37+离子双电子复合速率系数的理论研究

 利用全相对论组态相互作用理论方法,研究了类铷W³⁷⁺离子从基组态3s²3p⁶3d¹⁰4s²4p⁶4d经过双激发态(3s²3p⁶3d¹⁰4s²4p⁶4d)^-1nln′l′(n,n′=4,5)的双电子复合过程,得到了该离子在温度为1~5×10⁴ eV范围内的总双电子复合速率系数。分析比较了不同电子激发的双电子复合速率系数,结果表明:4p电子激发的双电子复合速率系数在低温时给出了主要贡献,而3d的贡献在高温时突出。由于强组态相互作用,两电子一光子跃迁对双电子复合速率系数的贡献不可忽略,其中辐射跃迁4p⁵4d5d5f-4p⁶4f5d的贡献是双激发态4p⁵4d5d5f总的双电子复合速率系数的5%。对双电子复合、辐射复合以及三体复合速率系数的比较表明,在所研究的温度范围内双电子复合速率系数最大。     

氮原子在800 nm附近的同位素位移

The Doppler-limited absorption spectra of ¹⁴N and ¹⁵N atoms were measured around 800 nm using concentration modulation spectroscopy to study their isotope shifts. The nitrogen atoms were generated by discharging molecular nitrogen buffered with helium in a homemade discharge tube. The isotope shifts of four multiplets (3s⁴P_J→3p⁴D_J^o, 3s⁴P_J→3p⁴P_J^o, 3s²D_J→5s²P_J^o, and 3p²P_J^o→5s²D_J^o) were measured and their J-dependent specific mass shifts were observed and discussed.     

高离化态硫离子光谱的理论分析

 在考虑组态相互作用的基础上,利用包含相对论修正的Hartree-Fock(HFR)理论对S⁸⁺-S¹³⁺离子的谱线波长及加权振子强度等有关原子参数进行了系统计算,并与最新的实验观测和其它理论计算结果进行了比较。计算结果表明：S⁸⁺-S¹¹⁺的各个原子态在LS耦合下纯度很高,随着离化度的增大,S¹²⁺和S¹³⁺离子的部分原子态能级出现混合,组态相互作用逐渐增强。通过对实验结果的分析,识别出32条实验谱线,其中大多数谱线来自S⁸⁺-S¹³⁺离子的2s²2p^k-2s2p^k+1和2s2p^k+1-2s2p^k+2(k=0,1,2,3,4)之间的跃迁,理论计算结果与实验谱线波长之间的绝对误差大多数都在实验的有效分辨力以内。     

Transition probabilities and lifetimes of the low-lying levels of Fe XIV

The multi-configuration Dirac-Fock method is employed to calculate the transition energies,probabilities,and oscillator strengths for electric dipole allowed(E1) and forbidden(M1,E2,M2) lines for the 3s23p,3s3p2,3s23d,3p3,and 3s3p3d configurations of Fe XIV.The lifetimes of all 40 levels of these low-lying configurations are also derived.The valence-valence and core-valence correlation effects are accounted for in a systematic way.Breit interactions and quantum electrodynamics(QED) effects are estimated in subsequent relativistic configuration interaction(CI) calculations.The present results are in good agreement with other available theoretical and experimental values,and therefore can be used for the further astrophysical investigations.     

The probabilities of radiative transitions and lifetimes of levels in the spectra of Cu XX,La IV

The probabilities of radiative electric dipole transitions 2p ⁵3p, 2p ⁶–2p ⁵3s, and 2p ⁵3d in the spectrum of neon-like copper Cu XX and 5p ⁵6p, 5p ⁶–5p ⁵6s, 5p ⁵7s, and 5p ⁵5d in the spectrum of xenon-like lanthanum La IV are calculated. The wave functions of the intermediate coupling were found from the wellknown experimental energy levels by the least-squares method (LSM). To transfer to an absolute scale the radial integrals for the transitions calculated in the form of a length on the Hartree–Fock functions have been used. By summing the calculated probabilities of the transitions, the lifetimes of the levels of configurations 2p ⁵3s, 2p ⁵3p, and 2p ⁵3d in the spectrum of Cu XX and levels of configurations 5p ⁵6s, 5p ⁵6p, and 5p ⁵7s in the spectrum of La IV have been obtained.     

Breit-Pauli energy levels and radiative lifetimes in neutral chlorine

Breit-Pauli Energy levels, oscillator strengths and transition probabilities for all the transitions in Cl I between the fine structure levels of 3s² 3p⁵, 3s² 3p⁴3d, 3s² 3p⁴4s and 3s²3p⁴4p states are calculated using extensive configuration interaction (CI) wave functions. We have also determined the lifetimes of 3s² 3p⁴3d, 3s² 3p⁴4s and 3s² 3p⁴4p levels. The relativistic effects are included through Breit-Pauli approximation via spin-orbit, Darwin and mass correction terms. Prior to the calculations of the oscillator strengths and transition probabilities, we fine-tune the CI coefficient using experimental energies. Our results are compared with experimental and other available theoretical data. The calculated energy levels are in close agreement with most of the NIST compiled data. We predict new lifetime data for several levels where no other theoretical and/or experimental results are available, which will form the basis for the future experimental work. Electronic supplementary material Online Material     

Configuration interaction and radiative constants in spectra of argon-like Sc IV-Fe IX ions

The probabilities of the 3p ⁵3d, 3p ⁵4s?3p ⁶, 3p ⁵4p, 3s3p ⁶3d electric dipole transitions and radiative lifetimes of the 3p ⁵3d, 3p ⁵4p, 3p ⁵4s, and 3s3p ⁶3d levels are calculated for the Sc IV–Fe IX isoelectronic sequence.     

Energy levels, oscillator strengths and lifetimes in Ar V

We have calculated the excitation energies, oscillator strengths and transition probabilities for electric-dipole-allowed and intercombination transitions among the 46 LS levels belonging to the configurations 3s ²3p ², 3s3p ³, 3s ²3p3d, 3p ⁴, 3s ²3p4s, 3s ²3p4p, 3s3p ²(² S)4s, 3s3p ²(² P)4s, 3s3p ²(⁴ P)4s, 3s3p ²(² D)4s, 3s ²3p4d and 3s ²3p4f of Si-like Argon. These states are represented by extensive Configuration-Interaction (CI) wavefunctions obtained using the CIV3 computer code of Hibbert. From our transition probabilities we have also calculated the radiative lifetimes of singlet and triplet states of Ar V. Our results are compared with other available theoretical calculations and experimental data. To assess the importance of relativistic effects on our calculated values, we have also carried out calculations in the intermediate-coupling scheme using the Breit-Pauli Hamiltonian. Small adjustments to the diagonal elements of the Hamiltonian matrices have been made so that the energy splittings are as close as possible to the experimentally compiled energy values of the National Institute for standards and Technology (NIST). The energy splitting of 85 fine-structure levels, the oscillator strengths and transition probabilities for electric-dipole-allowed and intercombination transitions and the lifetimes of some fine-structure levels are presented and compared with available experimental and other theoretical values. In this calculation, we also predict new data for several fine-structure levels where no other theoretical and experimental results are available.     

RuXIV离子能级和振子强度的理论计算

利用组态相互作用理论和参数外推方法,计算RuXIV离子4s²4p,4s4p² 4s²4d和4p³组态的能级,以及4s²4p—4s4p²,4s²4p—4s²4d和4s4p²—4p³跃迁的谱线波长和振子强度。4s²4p和4s4p²组态的能级与已有实验 关键词：     

New atomic data for Kr XXXV useful in fusion plasma

Energy levels and emission line wavelengths of high-Z materials are useful for impurity diagnostics due to their potential application in the next generation fusion devices.For this purpose,we have calculated the fine structural energies of the 67 levels belonging to the 1s 2,1s2l,1s3l,1s4l,1s5l,and 1s6l configurations of Kr XXXV using GRASP(general purpose relativistic atomic structure package) code.Additionally,we have reported the transition probabilities,oscillator strengths,line strengths,and transition wavelengths for some electric dipole(E1) transitions among these levels.We predict new energy levels and radiative rates,which have not been reported experimentally or theoretically,forming the basis for future experimental work.     

Transition energies, wavelengths, oscillator strengths and transition probabilities between 1s, 1sns and 1snp (2?n?9) states for He-like Silicon

Multiconfiguration Hartree-Fock calculations with Breit-Pauli relativistic corrections are reported for electric dipole transition (E1) energies, wavelengths, weighted oscillator strengths and transition probabilities between all of the 1s², 1sns and 1snp (2?n?9) states for He-like silicon. The results are found to compare very well with available other results except Δn=0 due to differences in the calculated excitation energies.     

PrxLa1-xP5O14的发光理论和浓度效应

本文利用Judd-Ofelt理论求得PrP₅O₁₄晶体的振子强度参数Q₂,比较了计算和实验的振子强度,计算了³P₁,³P₀,¹D₂和¹G₄能级的电偶极和磁偶极辐射跃迁几率及¹D₂→¹G₄和³H₄→³F₄能级对间的多极矩耦合的无辐射迁移几率。讨论了¹D₂能级发射强度的浓度效应。并且,给出¹D₂能级发射强度的表达式和强度随着浓度和单位时间内激发光引起的³H₄到¹D₂跃迁的诱导跃迁几率的变化图。 关键词：