Energy and Oscillator Strength of V20+ Ion

The ionization potentials and fine structure splittings of 1s² nl (l = s, p, and d; n ⩽ 9) states for lithium-like V²⁰⁺ ion are calculated by using the full-core plus correlation (FCPC) method. The quantum defects of these three Rydberg series are determined according to the single-channel quantum defect theory (QDT). The energies of any highly excited states with n ⩾ 10 for these series can be reliably predicted using the quantum defects that are function of energy. The dipole oscillator strengths for the 1s²2s–1s² np and 1s²2p–1s² nd (n ⩽ 9) transitions of V²⁰⁺ ion are calculated with the energies and FCPC wave functions obtained above. Combining the QDT with the discrete oscillator strengths, the discrete oscillator strengths for the transitions from the given initial state to highly excited states (n ⩾ 10) and the oscillator strength density corresponding to the bound-free transitions are obtained. Translated from Chinese Journal of Atomic and Molecular Physics, 2005(2) (in Chinese)     

Energy levels of 1s~2n d(n≤9)states for lithium-like ions

The full-core plus correlation method with multi-configuration interaction wave functions is extended to the calculation of the non-relativistic energies of 1s²nd (n ≤ 9) states for the lithium isoelectronic sequence from Z = 11 to 20. Relativistic and mass-polarization effects on the energy are calculated as the first-order perturbation correction. The quantum-electrodynamics correction is also included. The fine structure splittings are determined from the expectation values of spin—orbit and spin—other-orbit interaction operators in the Pauli—Breit approximation. Combining the term energies of lowly excited states obtained with the quantum defects calculated by the single channel quantum defect theory, each of which is a smooth function of energy and approximated by a weakly varying function of energy, the ion potentials of highly excited states (n ≤ 6) are obtained with the semi-empirical iteration method. The results are compared with experimental data in the literature and found to be closely consistent with the regularity.     

Transition energy and dipole oscillator strength of 1s23d- 1s2nf transitions for Sc18+ ion

The transition energies of the 1s²3d-1s² nf (4⩽n⩽9) transitions and fine structure splittings of 1s² nf (n⩽9) states for Sc¹⁸⁺ ion are calculated with the full-core plus correlation method. The quantum defect of 1s² nf series is determined by the single-channel quantum defect theory. The energies of any highly excited states with n⩾10 for this series can be reliably predicted using the quantum defect as function of energy. Three alternative forms of the dipole oscillator strengths for the 1s²3d-1s² nf (n⩽9) transitions of Sc¹⁸⁺ ion are calculated with the transition energies and wave functions obtained above. Combining the quantum defect theory with the discrete oscillator strengths, the discrete oscillator strengths for 1s²3d-1s² nf (n > 9) transitions and the oscillator strengths densities corresponding to the bound-free transitions are obtained. __________ Translated from Chinese Journal of Atomic and Molecular Physics, 2005, 22(4) (in Chinese)     

钪原子的自电离里德伯能级3d4s(1D2)nf2 D3/2,3d4s(1D2)nf2 F5/2和3d4s(1D2)np2 D3/2<

在多通道量子亏损理论框架下,利用相对论多通道理论,分别在冻结实近似和考虑偶极极化下计算钪原子的J^π=(3/2)^-,(5/2)^-的三个收敛于 3d4s(¹D₂)的自电离里德伯系列的能级.对3d4s(¹D₂)np²D_3/2和3d4s(^{1 关键词： 相对论多通道理论 多通道量子亏损理论 电子-电子关联 自电离里德伯系列}     

Wavelength and oscillator strength of dipole transition 1s<Superscript>2</Superscript>2p—1s<Superscript>2</Superscript><Emphasis Type="Italic">n</Emphasis>d for Mn<Superscript>22+</Superscript> ion

The transition energies, wavelengths and dipole oscillator strengths of 1s²2p—1s² nd (3⩽n⩽9) for Mn²²⁺ ion are calculated. The fine structure splittings of 1s² nd (n</9) states for this ion are also evaluated. In calculating energy, the higher-order relativistic contribution is estimated under a hydrogenic approximation. The quantum defect of Rydberg series 1s² nd is determined according to the quantum defect theory. The results obtained in this paper excellently agree with the experimental data available in literatures. Supported by the National Natural Science Foundation of China (Grant No. 10774063)     

Sc+18离子的跃迁能和振子强度

用全实加关联方法计算了Sc⁺¹⁸离子1s²2s--1s²np (2≤n≤9) 和1s²2p--1s²nd (3≤n ≤9)的跃迁能和振子强度。1s²np和1s²nd 态的精细结构劈裂通过计算自旋-轨道及自旋-其他轨道相互作用算符的期待值加以确定。还得到了这两个里德堡系列的量子亏损（作为能量的函数）。依据三种规范的振子强度公式得到的计算结果相当好的一致。将这些计算结果与量子亏损理论相结合，进一步得到电离阈附近的分立态-分立态跃迁的振子强度和分立态-连续态跃迁的振子强度密度。     

Theoretical study on behaviors of 1s22s-1s2np transition for Co24+ ion in the whole energy region

Non-relativistic energies of 1s²2s and 1s² np (n⩽9) states for Co²⁴⁺ ion are calculated by using the full-core plus correlation method. Our results of 1s²2s and 1s²2p states agree well with the high-precision results of Yan et al. Based on calculating the first-order corrections to the energy from relativistic and mass-polarization effects, we estimate the higher-order relativistic contribution and QED correction to the energy under a hydrogenic approximation. The transition energies, wavelengths and oscillator strengths for the 1s²2s−1s² np (n⩽9) transitions of this ion are calculated. The results agree with the experimental data available in literature satisfactorily. By combining with quantum defect theory, our theoretical predictions on the energy and oscillator strength of this ion are extrapolated to the whole energy region including continuous states.     

Oscillator strengths for 22S--n2P transitions of the lithium isoelectronic sequence from Z = 11 to 20

The dipole-length, dipole-velocity and dipole-acceleration absorption oscillator strengths for the 1s22s-1s2np (3≤n≤9) transitions of lithium-like systems from Z=11 to 20 are calculated by using the energies and the multiconfiguration interaction wave functions obtained from a full core plus correlation method, in which relativistic and mass-polarization effects on the energy, as the first-order perturbation corrections, are included. The results of three forms are in good agreement with each other, and closely agree with the experimental data available in the literature. Based on the quantum defects obtained with quantum defect theory (QDT), the discrete oscillator strengths for the transitions from the ground state to highly excited states 1s2np (n≥10) and oscillator strength densities corresponding to the bound-free transitions are obtained for these ions.     

Breit相互作用对类氦离子亚稳态1s2s 3S1电子碰撞激发截面的影响

利用新近发展的基于全相对论扭曲波方法研究电子-离子碰撞激发过程的计算程序,通过对Breit相互作用的考虑,计算了类氦等电子序列离子从亚稳态1s2s³S₁激发2s电子到n=2,3壳层的电子碰撞激发截面;研究了不同入射电子能量时Breit相互作用对碰撞激发截面的影响,进一步总结了沿等电子序列变化时,Breit相互作用对截面影响的一般规律.部分计算结果与实验结果进行了比较,得到了很好的一致性. 关键词： 全相对论扭曲波方法 Breit相互作用 电子碰撞激发截面     

锂里德堡态的d-f间隔的共振计算

应用全实加关联方法计算而得到的锂原子的1s2nd (n=3–5) 态 和 1s2nf (n=4–6) 态的能量，我们可以通过量子亏损理论得到量子亏损函数，它随着能量平缓地变化。利用这些函数可以分别构造一个系统方程去求解锂原子1s2nd和 1s2nf (n=7–11)里德堡态的能量和量子亏损。我们计算了nd和nf 中心能级 (n=7–11)的间隔并和文献中已有的实验和理论数据做了比较。     

Relativistic multichannel treatment of autoionization Rydberg series of 4s^2nf（n=4- 23）J^π -（7/2）° for scandium

Based on relativistic multichannel theory, this paper calculates the energy levels of autoionization Rydberg series 4s^2nf（n=4- 23）J^π -（7/2）° of scandium at different levels of approximation within the framework of multichannel quantum defect theory. The present results show that the dipole polarizations play an important role. Considering the dynamical dipole polarization effects, this paper finds that the difference between calculated and experimental quantum defects for the 4s^2nf（n=4- 23）J^π -（7/2）° series is generally about 0.01- 0.03. Furthermore, the reason that 4s^216f is obscured in experimental spectra is suggested to be the interaction with the neighbouring resonance state converged to 3d^2（^1G4） of Sc^＋.     

Energy levels of perturbed 6p<Emphasis Type="Italic">n</Emphasis>d <Emphasis Type="Italic">J</Emphasis>=2 Rydberg states of Pb I by multichannel quantum defect theory

Energy levels of the odd-parity 6pnd J=2 Rydberg states of atomic lead are analyzed by the multichannel quantum defect theory (MQDT) with previous experimental energy levels. The obtained. Using these parameters, admixture coefficients for each level are calculated to designate the level denotations. The results show that strong channel mixings exist for the levels near the 6pnd (3/2)[5/2]₂ ⁰ and 6p6d (3/2)[3/2]₂ ⁰ pertubers. The five-channel model different from that in literature is used to predict 21 energy positions of 6pnd (1/2)[3/2]₂ ⁰ levels and to determine the denotations of all the 6pnd J=2 Rydberg states under 59788 cm⁻¹ for Pb I.     

Oscillator strengths for 2 ^2P-n ^2D transitions of lithium-like systems with Z=11 to 20

The dipole-length, velocity and acceleration absorption oscillator strengths for the 1s^22p－1s^2nd(3≤n≤9) transitions of the lithium-like systems with Z=11 to 20 are calculated using the energies and the multiconfiguration interaction wavefunctions obtained from a full core plus correlation method. The agreement between the f-values calculated from the length, velocity and acceleration formulae is excellent. Our results agree closely with the experimental data available in the literature. Combining these discrete oscillator strengths with the single-channel quantum defect theory, the discrete oscillator strengths for the transitions from 1s^22p state to highly excited states (n≥10) and the oscillator strength densities corresponding to the bound-free transitions are obtained.     

Postcollision interaction upon electron excitation of 4sns1S0, 3S1 and 4snd1D2, 3DJ levels of zinc atom

The optical excitation functions (OEFs) for four series of spectral lines of the Zn atom at the transitions 4sn ₁ s ¹ S ₀ → 4s4p ¹ P ₁^∘ (n ₁ = 6–10), 4sn ₂ s ³ S ₁ → 4s4p ³ P ₂^∘ (n ₂ = 6−8), 4sn ₃ d ¹ D ₂ → 4s4p ¹ P ₁^∘ (n ₃ = 4−6), 4sn ₄ d ³ D _{1, 2, 3} → 4s4p ³ P ₂^∘ (n ₄ = 4−7) excited by a monoenergetic (0.04–0.08 eV) electron beam with energies from the excitation threshold to 18–19 eV are measured. In the energy dependences of the excitation cross sections, the effect of post-collision interaction of slow (scattered) and fast (emitted after the autoionization state decay) electrons is observed and described. This interaction leads to the capture of a slow electron into the listed discrete levels and the appearance of maxima in the excitation functions. The energies of the maxima are used to determine the energies and widths of single autoionization states or their groups by approximate formulas of the classical approach. The autoionization levels of the zinc atom responsible for the maxima observed are determined. Possible transfer of the orbital angular momentum between electrons is analyzed.     

Transition energy and dipole oscillator strength of 1s23d-1s2 nf transitions for Sc18+ ion

The transition energies of the 1s²3d-1s² nf (4?n?9) transitions and fine structure splittings of 1s² nf (n?9) states for Sc¹⁸⁺ ion are calculated with the full-core plus correlation method. The quantum defect of 1s² nf series is determined by the single-channel quantum defect theory. The energies of any highly excited states with n?10 for this series can be reliably predicted using the quantum defect as function of energy. Three alternative forms of the dipole oscillator strengths for the 1s²3d-1s² nf (n?9) transitions of Sc¹⁸⁺ ion are calculated with the transition energies and wave functions obtained above. Combining the quantum defect theory with the discrete oscillator strengths, the discrete oscillator strengths for 1s²3d-1s² nf (n > 9) transitions and the oscillator strengths densities corresponding to the bound-free transitions are obtained.     

Theoretical analysis of ionic autoionization spectra of lanthanum via an intermediate state [Xe]5d6d 1P1

In the framework of multi-channel quantum defect theory, eigenquantum defects μα and the transformation matrices Uiα of La+ are calculated from first principles by relativistic multi-channel theory, while the dipole matrix elements Dα are obtained by fitting with experimental data. Then the ionic autoionization spectra of lanthanum via the inter-mediate state [Xe]5d6d 1P1 in the energy region of 90213-91905 cm-1 are obtained. Experimental peaks are classified and assigned by comparing with the corresponding calculated spectra. More specifically, four ionic autoionization Rydberg series converging to La2+ 5d5/2 2D5/2 and several states converging to higher lying states of La2+ are found and assigned.     

Ba原子6pnd(J=1, 3)自电离光谱的实验研究

采用三台可调谐激光实施孤立实激发,分三步将处于基态的Ba原子激发到6p_1/2nd(J=1,3)和6p_3/2nd(J=1,3)自电离态上,获得了分别从6snd¹D₂(n=7—15)和6snd³D₂(n=7—12) 激发而得到的6p_1/2nd(J=1,3)和6p_3/2nd (J=1,3)自电离光谱,重点对主量子数n较低的自电离态进行了实验研究. 通过光谱的线形拟合得到了上述能级的位置和宽度等数据,进而获得了量子亏损和约化宽度等信息. 通过对不同系列的自电离光谱的分析和比较,详细讨论了这些自电离态的光谱特征及其复杂光谱结构的成因. 关键词： 孤立实激发 组态相互作用 自电离态     

The level structure of atomic lutetium (Z= 71): a relativistic Hartree-Fock calculation

We have calculated relativistic energies, Landé factors and lifetimes for 5d6s ², 5d ²6s, 6s ² ns (n = 7–14), 6s ² nd (n = 6–25), 6s ² ng (n = 5–7), 6s ² np (n = 6–25), 5d6s6p and 6s ² nf (n = 5–23) excited levels outside the core [Xe]4f¹⁴ in neutral lutetium (Z = 71) using Cowan’s relativistic Hartree-Fock (HFR) method. The results obtained have been compared with other calculations and experiments.     

O3+与H2碰撞中非解离电荷转移过程的全量子计算

应用全量子的分子轨道强耦合方法,研究了基态的O³⁺(2s²2p ²P)与氢分子碰撞的非解离电荷转移过程,计算了不同方位角(25°,45°,89°),能量分别为100,500,1000和5000eV/u时的单电子俘获的振动分辨的态选择截面及相应的微分截面.分子轨道强耦合计算中采用了自旋耦合价带理论计算的三原子分子势能面和径向耦合矩阵元.对氢分子的自身转动,采用无限阶的冲量近似方法;对体系的电子运动同H₂或H^{+< 关键词： 非解离电荷转移过程 全量子的分子轨道强耦合方法 无限阶冲量近似 振动冲量近似国家自然科学基金(批准号：10604011 10574020)和国家高技术研究发展计划(863)惯性约束聚变领域资助的课题.}     

Theoretical calculations of spin-Hamiltonian parameters and defect structures for Cu2+ in trigonally-distorted tetrahedral sites of ZnO and GaN crystals

The spin-Hamiltonian (SH) parameters (g factors g _//, g ⊥ and hyperfine structure constants ⁶³ A _//, ⁶³ A ⊥, ⁶⁵ A _//, ⁶⁵ A ⊥) for Cu²⁺ ions in the trigonally-distorted tetrahedral sites of ZnO and GaN crystals are calculated from a complete diagonalization (of energy matrix) method (CDM) based on a two spin-orbit parameter model for d ⁹ ions in trigonal symmetry. In the method, the Zeeman and hyperfine interaction terms are added to the Hamiltonian in the conventional CDM. The calculated results are in good agreement with the experimental values. The calculated SH parameters are also compared with those using the traditional diagonalization method or perturbation method only within the ² T ₂ term. It appears that, for exact calculations of SH parameters of d ⁹ ions in trigonal tetrahedral clusters in crystals, the present CDM is preferable to the traditional diagonalization method or perturbation method within the ² T ₂ term. The local structures of Cu²⁺ centers (which differ from the corresponding structure in the host crystal) in ZnO : Cu²⁺ and GaN : Cu²⁺ are obtained from the calculations. The results are discussed.