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Large-scale relativistic calculations of spectral data in Zr XXVIII, Nb XXIX and Tc XXXI of tokamak interest 对托卡马克感兴趣的锆 XXVIII、铌 XXIX 和锝 XXXI 光谱数据的大规模相对论计算
IF 1.8 3区 物理与天体物理 Q2 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-05-02 DOI: 10.1016/j.adt.2024.101660
Z.B. Chen

Large-scale relativistic multiconfiguration Dirac–Fock calculations of energy levels and lifetimes of the 206 states arising from the 3s23p, 3p3, 3s3p3d, 3p3d2, 3s24p, 3s24f, 3s3p2, 3s23d, 3s3d2, 3s24d, 3s24s, 3s3p4s, 3s3p4d, 3p23d, 3d3, and 3s3p4p configurations of Zr XXVIII, Nb XXIX, and Tc XXXI of tokamak interest are carried out. The active space approximation is employed for the calculations. To obtain accurate and convergent results, the calculations take into account the valence and core-valence correlations within the n = 9 complex, as well as the Breit interaction, self-energy corrections, and vacuum polarization corrections. Detailed information regarding the decay properties of these ions is provided, including the transition wavelengths, line strengths, and radiative transition rates for various types (electric dipole, electric quadrupole, magnetic dipole, and magnetic quadrupole transitions) of transitions among the levels of the aforementioned configurations. The uncertainties of each dipole transition are evaluated. The present data sets are compared to previous results and a good agreement is observed, which is valuable for emission line identification and fusion modeling, especially in situations where experimental data are scarce.

3s24f, 3s3p2, 3s23d, 3s3d2, 3s24d, 3s24s, 3s3p4s, 3s3p4d, 3p23d, 3d3, 和 3s3p4p 配置所产生的 206 个状态的能级和寿命。计算采用了活动空间近似法。为了获得精确和收敛的结果,计算考虑了 n = 9 复合物内的价价和核价相关性,以及布雷特相互作用、自能修正和真空极化修正。研究还提供了有关这些离子衰变特性的详细信息,包括上述构型电平间各种类型(电偶极子、电四极子、磁偶极子和磁四极子转换)转换的转换波长、线强度和辐射转换率。评估了每种偶极转换的不确定性。本数据集与之前的结果进行了比较,结果表明两者具有良好的一致性,这对于发射线识别和聚变建模非常有价值,尤其是在缺乏实验数据的情况下。
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引用次数: 0
Photoionization cross-sections of valence shells of 3d-elements in VUV-soft X-ray spectral region 紫外-软 X 射线光谱区 3d 元素价壳的光电离截面
IF 1.8 3区 物理与天体物理 Q2 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-04-27 DOI: 10.1016/j.adt.2024.101650
L.V. Chernysheva , V.G. Yarzhemsky

Theoretical photoionization cross-sections and angular distribution parameters for valence and subvalence shells of 3d-elements from Sc to Zn are calculated with account for intrachannel and interchannel interactions for the energy region from threshold up to 400 eV. Many-electron effects were accounted for within the framework of RPAE (random phase approximation with exchange) method, which is extended for average terms of unfilled shells. Calculations demonstrate a decrease of σ(3 s) by approximately 25 %- 30 % for photon energies up to 24 Ry. and significant increase of σ(4s) for photon energies up tp 4 Ry and also a small decrease σ(3p) relative to the HFS results of Yeh and Lindau, whereas the influence of correlations on σ(3d) is negligible

计算了从阈值到 400 eV 的能量区域中从 Sc 到 Zn 的 3 种元素的价壳和亚价壳的理论光电离截面和角分布参数,并考虑了通道内和通道间的相互作用。在 RPAE(带交换的随机相近似)方法框架内考虑了多电子效应,并对未填充壳的平均项进行了扩展。计算表明,当光子能量高达 24 Ry 时,σ(3 s) 下降了约 25%-30% ;当光子能量高达 4 Ry 时,σ(4s) 显著增加;与 Yeh 和 Lindau 的 HFS 结果相比,σ(3) 也略有下降,而相关性对σ(3) 的影响可以忽略不计。
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引用次数: 0
Precise structure calculations of 1,3Fe states of helium atom under exponentially screened Coulomb potential 1,3F</m 的精确结构计算
IF 1.8 3区 物理与天体物理 Q2 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-04-21 DOI: 10.1016/j.adt.2024.101649
A.N. Sil , S. Dutta , D. Ghosh , J.K. Saha , S. Bhattacharyya , T.K. Mukhopadhyay

The structural properties of doubly excited 1,3Fe metastable-bound and resonance states of neutral helium atom under exponentially screened Coulomb potential are studied using explicitly correlated multi-exponent Hylleraas type basis set. Precise energy eigenvalues of 2pnf(1,3Fe) states n=415 are estimated in the framework of Ritz variational principle. Stabilization method has been employed to calculate the resonance parameters (energy and width) of 1,3Fe states below He+(3p) and He+(4p) thresholds for different screening conditions. The resonance parameters above He+(3p) threshold under screened Coulomb environment are reported for the first time in literature. Furthermore, pioneering calculations for the variation of structural properties such as one- and two-particle moments and inter-electronic angles are carried out for both metastable-bound and resonance 1,3Fe states of He atom under screened Coulomb potential. The present results may serve as benchmark for future references.

利用显式相关多分量海勒拉斯(Hylleraas)型基集,研究了指数屏蔽库仑势下中性氦原子的双激发 1,3Fe 可转移束缚态和共振态的结构特性。在里兹变分原理的框架内估算了 2pnf(1,3Fe)态 n=4-15 的精确能量特征值。采用稳定法计算了不同屏蔽条件下低于 He+(3p)和 He+(4p)阈值的 1,3Fe 状态的共振参数(能量和宽度)。在文献中首次报道了屏蔽库仑环境下高于 He+(3p)阈值的共振参数。此外,还开创性地计算了屏蔽库仑势下氦原子的可蜕变束缚态和共振 1,3Fe 态的结构特性变化,如单粒子矩、双粒子矩和电子间角。本研究结果可作为今后参考的基准。
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引用次数: 0
Databases of L-shell X-ray intensity ratios for various elements after photon excitation 光子激发后各种元素的 L 壳 X 射线强度比数据库
IF 1.8 3区 物理与天体物理 Q2 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-03-26 DOI: 10.1016/j.adt.2024.101645
A. Zidi , A. Kahoul , J.P. Marques , S. Daoudi , J.M. Sampaio , F. Parente , A. Hamidani , S. Croft , A. Favalli , Y. Kasri , K. Amari , B. Berkani
<div><p>In this study, a comprehensive dataset of X-ray emission intensity ratios has been compiled, including <span><math><mrow><msub><mi>I</mi><mrow><mi>L</mi><mi>β</mi></mrow></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>α</mi></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mi>I</mi><mrow><mi>L</mi><mi>γ</mi></mrow></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>α</mi></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mi>I</mi><mtext>Ll</mtext></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>α</mi></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mi>I</mi><mrow><mi>L</mi><mi>γ</mi></mrow></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>β</mi></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mi>I</mi><mtext>Ll</mtext></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>γ</mi></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mi>I</mi><mtext>Ll</mtext></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>β</mi></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mi>I</mi><mrow><mrow><mi>L</mi><mi>γ</mi></mrow><mn>5</mn></mrow></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>α</mi></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mi>I</mi><mrow><mrow><mi>L</mi><mi>γ</mi></mrow><mn>44</mn><msup><mrow></mrow><mo>′</mo></msup></mrow></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>α</mi></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mi>I</mi><mrow><mi>L</mi><mi>η</mi></mrow></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>α</mi></mrow></msub></mrow></math></span>, and <span><math><mrow><msub><mi>I</mi><mrow><mrow><mi>L</mi><mi>γ</mi></mrow><mn>1</mn></mrow></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>α</mi></mrow></msub></mrow></math></span>, extracted from literature spanning the years 1971 to 2023, and encompassing 83 research papers. Over this timeframe, a total of 2600 values were collected, comprising some 678 values for <span><math><mrow><msub><mi>I</mi><mrow><mi>L</mi><mi>β</mi></mrow></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>α</mi></mrow></msub></mrow></math></span>, 696 values for <span><math><mrow><msub><mi>I</mi><mrow><mi>L</mi><mi>γ</mi></mrow></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>α</mi></mrow></msub></mrow></math></span>, 617 values for <span><math><mrow><msub><mi>I</mi><mtext>Ll</mtext></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>α</mi></mrow></msub></mrow></math></span>, along with 132, 132, 89, 60, 70, 71, and 55 data points for <span><math><mrow><msub><mi>I</mi><mrow><mi>L</mi><mi>γ</mi></mrow></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>β</mi></mrow></msub></mrow></math></span>,<span><math><mrow><mspace></mspace><msub><mi>I</mi><mtext>Ll</mtext></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>γ</mi></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mi>I</mi><mtext>Ll</mtext></msub><mo>/</mo><msub><mi>I</mi><mrow><mi>L</mi><mi>β</mi></mrow></ms
本研究汇编了一个全面的 X 射线发射强度比数据集,包括 ILβ/ILα、ILγ/ILα、ILl/ILα、ILγ/ILβ、ILl/ILγ、ILl/ILβ、ILγ5/ILα、ILγ44′/ILα、ILη/ILα 和 ILγ1/ILα,这些数据是从 1971 年至 2023 年的文献中提取的,包含 83 篇研究论文。在这段时间内,共收集了 2600 个值,其中包括 ILβ/ILα 的 678 个值、ILγ/ILα 的 696 个值、ILl/ILα 的 617 个值,以及 ILγ/ILβ、ILl/ILγ、ILl/ILβ、ILγ5/ILα、ILγ44′/ILα、ILη/ILα 和 ILγ1/ILα 的 132、132、89、60、70、71 和 55 个数据点。报告的数值精确到小数点后三到四位,并附有相关的不确定性。此外,表格还包括这些强度比的计算加权平均值 (ILi/ILj)W、不确定值 (εISD, εESD)、综合标准偏差 (zISD, zESD) 和平均 z 分数 (z¯ISD,z¯ESD)。这些数据涵盖了光子轰击激发时从 39Y 到 94Pu 的元素。对这些实验数据值如何按原子序数分布进行的评估表明,它们广泛覆盖了大多数元素。不过,也发现了一些没有数据或数据值少于两个的个别情况。
{"title":"Databases of L-shell X-ray intensity ratios for various elements after photon excitation","authors":"A. Zidi ,&nbsp;A. Kahoul ,&nbsp;J.P. Marques ,&nbsp;S. Daoudi ,&nbsp;J.M. Sampaio ,&nbsp;F. Parente ,&nbsp;A. Hamidani ,&nbsp;S. Croft ,&nbsp;A. Favalli ,&nbsp;Y. Kasri ,&nbsp;K. Amari ,&nbsp;B. Berkani","doi":"10.1016/j.adt.2024.101645","DOIUrl":"10.1016/j.adt.2024.101645","url":null,"abstract":"&lt;div&gt;&lt;p&gt;In this study, a comprehensive dataset of X-ray emission intensity ratios has been compiled, including &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;β&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;γ&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mtext&gt;Ll&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;γ&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;β&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mtext&gt;Ll&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;γ&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mtext&gt;Ll&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;β&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;γ&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;γ&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;44&lt;/mn&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mo&gt;′&lt;/mo&gt;&lt;/msup&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;η&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;γ&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, extracted from literature spanning the years 1971 to 2023, and encompassing 83 research papers. Over this timeframe, a total of 2600 values were collected, comprising some 678 values for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;β&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, 696 values for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;γ&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, 617 values for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mtext&gt;Ll&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;α&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, along with 132, 132, 89, 60, 70, 71, and 55 data points for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;γ&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;β&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;,&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mtext&gt;Ll&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;γ&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mtext&gt;Ll&lt;/mtext&gt;&lt;/msub&gt;&lt;mo&gt;/&lt;/mo&gt;&lt;msub&gt;&lt;mi&gt;I&lt;/mi&gt;&lt;mrow&gt;&lt;mi&gt;L&lt;/mi&gt;&lt;mi&gt;β&lt;/mi&gt;&lt;/mrow&gt;&lt;/ms","PeriodicalId":55580,"journal":{"name":"Atomic Data and Nuclear Data Tables","volume":"157 ","pages":"Article 101645"},"PeriodicalIF":1.8,"publicationDate":"2024-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140405183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The study of atomic structure parameters for n = 4 - n = 3 transitions in Mg-like ions with 15≤Z≤30 n = 4 - <mm 的原子结构参数研究
IF 1.8 3区 物理与天体物理 Q2 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-03-13 DOI: 10.1016/j.adt.2024.101648
Shiying Jiang, Banglin Deng, Guosheng Zhang, Yunping Wang, Shihui Nie, Xinyi Wang

Multiconfiguration Dirac–Hartree–Fock (MCDHF) and relativistic configuration interaction (RCI) methods are utilized for theoretical calculations of energy levels, wavelengths, line strengths, absorption oscillator strengths, and transition probabilities in 3s2-3s4p, 3s3p-3s4s, 3s3p-3s4d, 3s3p-3p4p, 3s3d-3s4f, 3p2-3p4s, 3p2-3p4d, and 3p3d-3p4f transitions in Mg-like ions with 15Z30. The calculations of energies account for Breit interaction and quantum electrodynamics (QED) contributions. The active space approximation is employed for the calculations, and energy converges when the active orbital set is increased to n = 7. The calculated lowest 78 levels including valence and core–valence correlations in Mg-like ions with Z=15–30 show good agreement with experiment results and other calculations. The relative difference between calculated wavelengths and experiment values exhibits a decreasing trend as the atomic numbers increase, and the difference is better than 1% for a majority of transitions. To evaluate the accuracy of the wave functions and transition parameters, the quantity dT is analyzed within 0.1 for most strong transitions. The transition probabilities are compared with other theoretical values to analyze with line strength S. Such calculations may provide valuable data for the experimental study of plasma diagnostics and modeling as there are others.

利用 MCDHFock(MCDHF)和相对论构型相互作用(RCI)方法,对 15≤Z≤30 的类镁离子中 3s2-3s4p、3s3p-3s4s、3s3p-3s4d、3s3p-3p4p、3s3d-3s4f、3p2-3p4s、3p2-3p4d 和 3p3d-3p4f 转变的能级、波长、线强度、吸收振荡器强度和转变概率进行了理论计算。能量计算考虑了布雷特相互作用和量子电动力学(QED)的贡献。计算中采用了有源空间近似,当有源轨道集增加到 n = 7 时,能量收敛。 Z=15-30 的类镁离子的最低 78 级(包括价和核-价相关性)的计算结果与实验结果和其他计算结果显示出良好的一致性。随着原子序数的增加,计算波长与实验值之间的相对差值呈下降趋势,大多数转变的差值优于 1%。为了评估波函数和跃迁参数的准确性,对大多数强跃迁的 dT 量进行了分析,结果在 0.1 以内。这些计算可为等离子体诊断和建模的实验研究提供有价值的数据。
{"title":"The study of atomic structure parameters for n = 4 - n = 3 transitions in Mg-like ions with 15≤Z≤30","authors":"Shiying Jiang,&nbsp;Banglin Deng,&nbsp;Guosheng Zhang,&nbsp;Yunping Wang,&nbsp;Shihui Nie,&nbsp;Xinyi Wang","doi":"10.1016/j.adt.2024.101648","DOIUrl":"10.1016/j.adt.2024.101648","url":null,"abstract":"<div><p>Multiconfiguration Dirac–Hartree–Fock (MCDHF) and relativistic configuration interaction (RCI) methods are utilized for theoretical calculations of energy levels, wavelengths, line strengths, absorption oscillator strengths, and transition probabilities in 3s<sup>2</sup>-3s4p, 3s3p-3s4s, 3s3p-3s4d, 3s3p-3p4p, 3s3d-3s4f, 3p<sup>2</sup>-3p4s, 3p<sup>2</sup>-3p4d, and 3p3d-3p4f transitions in Mg-like ions with <span><math><mrow><mn>15</mn><mo>≤</mo><mi>Z</mi><mo>≤</mo><mn>30</mn></mrow></math></span>. The calculations of energies account for Breit interaction and quantum electrodynamics (QED) contributions. The active space approximation is employed for the calculations, and energy converges when the active orbital set is increased to <span><math><mi>n</mi></math></span> = 7. The calculated lowest 78 levels including valence and core–valence correlations in Mg-like ions with Z=15–30 show good agreement with experiment results and other calculations. The relative difference between calculated wavelengths and experiment values exhibits a decreasing trend as the atomic numbers increase, and the difference is better than 1% for a majority of transitions. To evaluate the accuracy of the wave functions and transition parameters, the quantity <span><math><mrow><mi>d</mi><mi>T</mi></mrow></math></span> is analyzed within 0.1 for most strong transitions. The transition probabilities are compared with other theoretical values to analyze with line strength S. Such calculations may provide valuable data for the experimental study of plasma diagnostics and modeling as there are others.</p></div>","PeriodicalId":55580,"journal":{"name":"Atomic Data and Nuclear Data Tables","volume":"157 ","pages":"Article 101648"},"PeriodicalIF":1.8,"publicationDate":"2024-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140268676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
MCDHF and RCI calculations of energies and radiative rates of Mn VI and Cr V 六价锰和五价铬的能量和辐射率的 MCDHF 和 RCI 计算
IF 1.8 3区 物理与天体物理 Q2 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-02-16 DOI: 10.1016/j.adt.2024.101637
Bowen Li, Ximeng Chen

Energies, wavelengths and transition rates in Mn VI and Cr V have been calculated using the multiconfiguration Dirac-Hartree–Fock (MCDHF) and relativistic configuration interaction (RCI) methods. The present calculations have been compared with the available data from the NIST ASD and other calculations to evaluate the accuracy of the present calculations. The calculated 25 lowest energy levels have good agreement with the data from the NIST ASD and should provide missing data, especially for levels of the 3p53d3 configuration in the NIST ASD. The calculated E1 transitions of the type 3p63d2 - 3p63d4p and E2 transitions of the types 3p63d2 - 3p63d4s and 3p63d2 - 3p63d3 are in excellent agreement with the NIST ASD. The consistence between present calculated E2 and M1 transitions within the 3d2 configuration are worse with the NIST ASD. The data obtained are expected to be useful for nebula and supernovae analyses.

使用多构型狄拉克-哈特里-福克(MCDHF)和相对论构型相互作用(RCI)方法计算了六价锰和五价铬的能量、波长和转变率。为了评估本计算的准确性,我们将本计算与来自 NIST ASD 和其他计算的可用数据进行了比较。计算出的 25 个最低能级与 NIST ASD 的数据有很好的一致性,尤其是对于 NIST ASD 中 3p53d3 构型的能级,应能提供缺失的数据。计算得出的 3p63d2 - 3p63d4p 类型的 E1 转变以及 3p63d2 - 3p63d4s 和 3p63d2 - 3p63d3 类型的 E2 转变与 NIST ASD 的数据非常一致。目前计算的 3d2 构型内的 E2 和 M1 转变与 NIST ASD 的一致性较差。所获得的数据有望用于星云和超新星分析。
{"title":"MCDHF and RCI calculations of energies and radiative rates of Mn VI and Cr V","authors":"Bowen Li,&nbsp;Ximeng Chen","doi":"10.1016/j.adt.2024.101637","DOIUrl":"10.1016/j.adt.2024.101637","url":null,"abstract":"<div><p>Energies, wavelengths and transition rates in Mn VI and Cr V have been calculated using the multiconfiguration Dirac-Hartree–Fock (MCDHF) and relativistic configuration interaction (RCI) methods. The present calculations have been compared with the available data from the NIST ASD and other calculations to evaluate the accuracy of the present calculations. The calculated 25 lowest energy levels have good agreement with the data from the NIST ASD and should provide missing data, especially for levels of the <span><math><mrow><mn>3</mn><msup><mrow><mi>p</mi></mrow><mrow><mn>5</mn></mrow></msup><mn>3</mn><msup><mrow><mi>d</mi></mrow><mrow><mn>3</mn></mrow></msup></mrow></math></span> configuration in the NIST ASD. The calculated <span><math><mrow><mi>E</mi><mn>1</mn></mrow></math></span> transitions of the type <span><math><mrow><mn>3</mn><msup><mrow><mi>p</mi></mrow><mrow><mn>6</mn></mrow></msup><mn>3</mn><msup><mrow><mi>d</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span> - <span><math><mrow><mn>3</mn><msup><mrow><mi>p</mi></mrow><mrow><mn>6</mn></mrow></msup><mn>3</mn><mi>d</mi><mn>4</mn><mi>p</mi></mrow></math></span> and <span><math><mrow><mi>E</mi><mn>2</mn></mrow></math></span> transitions of the types <span><math><mrow><mn>3</mn><msup><mrow><mi>p</mi></mrow><mrow><mn>6</mn></mrow></msup><mn>3</mn><msup><mrow><mi>d</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span> - <span><math><mrow><mn>3</mn><msup><mrow><mi>p</mi></mrow><mrow><mn>6</mn></mrow></msup><mn>3</mn><mi>d</mi><mn>4</mn><mi>s</mi></mrow></math></span> and <span><math><mrow><mn>3</mn><msup><mrow><mi>p</mi></mrow><mrow><mn>6</mn></mrow></msup><mn>3</mn><msup><mrow><mi>d</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span> - <span><math><mrow><mn>3</mn><msup><mrow><mi>p</mi></mrow><mrow><mn>6</mn></mrow></msup><mn>3</mn><msup><mrow><mi>d</mi></mrow><mrow><mn>3</mn></mrow></msup></mrow></math></span> are in excellent agreement with the NIST ASD. The consistence between present calculated <span><math><mrow><mi>E</mi><mn>2</mn></mrow></math></span> and <span><math><mrow><mi>M</mi><mn>1</mn></mrow></math></span> transitions within the <span><math><mrow><mn>3</mn><msup><mrow><mi>d</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></math></span> configuration are worse with the NIST ASD. The data obtained are expected to be useful for nebula and supernovae analyses.</p></div>","PeriodicalId":55580,"journal":{"name":"Atomic Data and Nuclear Data Tables","volume":"157 ","pages":"Article 101637"},"PeriodicalIF":1.8,"publicationDate":"2024-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139926777","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Radiative decay rates for electric dipole transitions in doubly-, trebly- and quadruply-charged rhenium ions (Re III – V) of interest to nuclear fusion research and astrophysical spectra analyses 与核聚变研究和天体物理光谱分析有关的双电荷、三电荷和四电荷铼离子(Re III - V)电偶极子转换的辐射衰变率
IF 1.8 3区 物理与天体物理 Q2 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-02-13 DOI: 10.1016/j.adt.2024.101636
Maxime Brasseur , Sébastien Gamrath , Pascal Quinet

A new set of radiative parameters (oscillator strengths and transition probabilities) was obtained for the most intense spectral lines in Re III, Re IV and Re V ions. These parameters were calculated using two independent methods, namely the pseudo-relativistic Hartree–Fock approach including core-polarization effects (HFR+CPOL) and the fully relativistic multiconfiguration Dirac–Hartree–Fock (MCDHF) approach. Detailed comparisons between the results obtained from these two methods as well as with the few data available in the literature allowed us to estimate the precision of the calculations carried out. The radiative parameters reported in the present paper concern a total of 368 electric dipole (E1) transitions in Re III, Re IV and Re V covering the ultraviolet spectral region from 655 to 2135 Å. These are of great interest for the analysis of spectra emitted by plasmas in nuclear fusion reactors, such as ITER where rhenium can be produced by neutron bombardment of the tungsten divertor wall, as well as for the investigation of astrophysical spectra observed from chemically peculiar stars or from kilonovae where rhenium can be produced by the nucleosynthesis r-process.

针对 Re III、Re IV 和 Re V 离子中最强烈的光谱线,获得了一组新的辐射参数(振荡器强度和跃迁概率)。这些参数的计算采用了两种独立的方法,即包括核极化效应的伪相对论哈特里-福克方法(HFR+CPOL)和完全相对论多构型狄拉克-哈特里-福克方法(MCDHF)。通过对这两种方法得出的结果以及文献中的少量数据进行详细比较,我们估算出了计算的精确度。本文报告的辐射参数涉及 Re III、Re IV 和 Re V 中总共 368 个电偶极子 (E1) 转变,涵盖 655 至 2135 Å 的紫外光谱区。这些参数对于分析核聚变反应堆(如国际热核聚变实验堆,其中铼可通过中子轰击钨偏转器壁产生)中等离子体发射的光谱以及研究从化学性质奇特的恒星或千新星(其中铼可通过核合成 r 过程产生)中观测到的天体物理光谱具有重要意义。
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引用次数: 0
Nuclear ground-state properties probed by the relativistic Hartree–Bogoliubov approach 用相对论哈特里-博戈留波夫方法探测核基态特性
IF 1.8 3区 物理与天体物理 Q2 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-02-01 DOI: 10.1016/j.adt.2023.101635
Zi Xin Liu , Yi Hua Lam , Ning Lu , Peter Ring
<div><p>Using the relativistic Hartree–Bogoliubov approach with separable pairing force coupled with the latest point-coupling and meson-exchange covariant density functionals, i.e., PC-L3R, PC-X, DD-MEX, and DD-PCX, we systematically explore the ground-state properties of all isotopic chains from oxygen (<span><math><mrow><mi>Z</mi><mspace></mspace><mo>=</mo><mspace></mspace><mn>8</mn></mrow></math></span>) to darmstadtium (<span><math><mrow><mi>Z</mi><mspace></mspace><mo>=</mo><mspace></mspace><mn>110</mn></mrow></math></span>). These properties consist of the binding energies (<span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>b</mi></mrow></msub></math></span>), one- and two-neutron separation energies (<span><math><msub><mrow><mi>S</mi></mrow><mrow><mi>n</mi></mrow></msub></math></span> and <span><math><msub><mrow><mi>S</mi></mrow><mrow><mi>2n</mi></mrow></msub></math></span>), root-mean-square radii of matter (<span><math><msub><mrow><mi>R</mi></mrow><mrow><mi>m</mi></mrow></msub></math></span>), of neutron (<span><math><msub><mrow><mi>R</mi></mrow><mrow><mi>n</mi></mrow></msub></math></span>), of proton (<span><math><msub><mrow><mi>R</mi></mrow><mrow><mi>p</mi></mrow></msub></math></span>) and of charge (<span><math><msub><mrow><mi>R</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span>) distributions, Fermi surfaces (<span><math><mi>λ</mi></math></span>), ground-state spins (<span><math><mi>J</mi></math></span>) and parities (<span><math><mi>π</mi></math></span>). We then use these calculated properties to predict the edges of nuclear landscape and bound nuclei for the isotopic chains of <span><math><mi>Z</mi></math></span> = 8–110. The number of bound nuclei predicted by PC-L3R, PC-X, DD-MEX, and DD-PCX, are 9004, 9162, 7112, and 6799, respectively. These latest covariant density functionals produce a set of rather similar proton drip lines due to the strong repulsive Coulomb force shifting up the single-proton energy of the proton-rich nuclei. PC-L3R and PC-X estimate more extended borders of the neutron-rich region compared with the neutron drip lines estimated by DD-MEX, and DD-PCX. Meanwhile, the root-mean-square deviations of one- (two-) neutron separation energies yielded from PC-L3R, PCX, DD-MEX, and DD-PCX are 0.962 (1.300) MeV, 0.920 (1.483) MeV, 1.010 (1.544) MeV, and 0.993 (1.753) MeV, respectively. The deviations of theoretical <span><math><msub><mrow><mi>S</mi></mrow><mrow><mi>n</mi></mrow></msub></math></span>, <span><math><msub><mrow><mi>S</mi></mrow><mrow><mi>2n</mi></mrow></msub></math></span>, and charge radii from the available experimental ones increase at the regions further away from the proton magic numbers, indicating the important role of deformation in these regions. The root-mean-square deviations of charge radius distributions of comparing the available experimental values with the theoretical counterparts resulted from PC-L3R, PC-X, DD-MEX, and DD-PCX are 0.035 fm, 0.037 fm, 0.034 fm, and 0.035 fm, respecti
利用相对论哈特里-波哥留波夫方法和可分离配对力,结合最新的点耦合和介子交换协变密度函数,即 PC-L3R、PC-X、DD-MEX 和 DD-PCX,我们系统地探索了从氧(Z=8)到达姆钆(Z=110)的所有同位素链的基态性质。这些特性包括结合能(Eb)、一中子和二中子分离能(Sn 和 S2n)、物质(Rm)、中子(Rn)、质子(Rp)和电荷(Rc)分布的均方根半径、费米面(λ)、基态自旋(J)和奇偶性(π)。然后,我们利用这些计算结果来预测 Z = 8-110 的同位素链的核景观边缘和结合核。PC-L3R、PC-X、DD-MEX 和 DD-PCX 预测的结合核数量分别为 9004、9162、7112 和 6799。这些最新的协变密度函数产生了一组相当相似的质子滴落线,这是由于强排斥库仑力使富含质子的原子核的单质子能量上移所致。与 DD-MEX 和 DD-PCX 所估计的中子滴落线相比,PC-L3R 和 PC-X 所估计的中子富集区的边界更为宽广。同时,PC-L3R、PCX、DD-MEX 和 DD-PCX 所得到的一(二)中子分离能的均方根偏差分别为 0.962 (1.300) MeV、0.920 (1.483) MeV、1.010 (1.544) MeV 和 0.993 (1.753) MeV。在远离质子魔数的区域,理论 Sn、S2n 和电荷半径与现有实验半径的偏差增大,这表明形变在这些区域起着重要作用。将现有实验值与 PC-L3R、PC-X、DD-MEX 和 DD-PCX 得出的理论值进行比较,电荷半径分布的均方根偏差分别为 0.035 fm、0.037 fm、0.034 fm 和 0.035 fm。我们计算并给出了 8≤Z≤110 所有同位素中子分布的均方根半径与经验 Rn 的关系。基本上,由 PC-L3R 和 PC-X 生成的中子分布理论均方根半径的系统趋势紧跟经验 Rn,但极端富中子核区域除外,而 DD-PCX 在 N<150 区域的趋势低于经验 Rn。我们注意到,在 Mg、Ca 和 Kr 同位素链的中子滴落线附近的原子核上,经验 Rn 与理论 Rn 存在明显差异,这表明可能存在晕或巨晕现象。
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引用次数: 0
Recommended electron-impact excitation and ionization cross sections for Be II 建议的 Be II 电子碰撞激发和电离截面
IF 1.8 3区 物理与天体物理 Q2 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2024-02-01 DOI: 10.1016/j.adt.2023.101634
Dipti , I. Bray , D.V. Fursa , H. Umer , C. Hill , Yu. Ralchenko

An overview of the current status of electron-impact excitation and ionization cross sections for Be II is given and the recommended data sets for use in plasma modeling are presented. Accurate cross sections between the lowest 14 atomic terms of 1s2nl(n5) configurations are calculated with the convergent close-coupling (CCC) method and compared with the available experimental and theoretical results. The recommended electron-impact excitation and ionization cross sections are represented by analytical fitting functions that preserve correct asymptotic behavior. Uncertainties in the recommended data sets are determined by assessing the accuracy of the target structures, the convergence in the subsequent collisional calculations, and the fitting method. They are well within 15 % for most of the transitions. The fitting coefficients for 91 excitation cross sections and 14 ionization cross sections are provided for use in plasma modeling simulations.

概述了 Be II 电子碰撞激发和电离截面的现状,并提出了用于等离子体建模的推荐数据集。利用收敛紧密耦合(CCC)方法计算了 1s2nl(n≤5)构型最低 14 个原子项之间的精确截面,并将其与现有的实验和理论结果进行了比较。推荐的电子碰撞激发和电离截面由分析拟合函数表示,这些函数保留了正确的渐近行为。通过评估目标结构的准确性、后续碰撞计算的收敛性和拟合方法,确定了推荐数据集的不确定性。大多数转变的不确定性都在 15% 以内。提供了 91 个激发截面和 14 个电离截面的拟合系数,供等离子体建模模拟使用。
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引用次数: 0
Photoionization cross-sections of valence ns and np (n = 2,3) atomic shells in soft x-ray region 软 X 射线区域的价 ns 和 np(n = 2,3)原子壳的光电离截面
IF 1.8 3区 物理与天体物理 Q2 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Pub Date : 2023-11-12 DOI: 10.1016/j.adt.2023.101621
L.V. Chernysheva , V.G. Yarzhemsky

Theoretical photoionization cross-sections for average of configuration terms of valence ns- and np- shells of atoms C, N, O, F, Ne, Si, P, S, Cl and Ar are calculated with account for intrachannel and interchannel interactions for the energy region from threshold to 400 eV. The many-electron effects were accounted for within the framework of RPAE (random phase approximation with exchange) method, which is extended for average terms of unfilled shells. Calculations demonstrate for open-shell atoms similar effects as that were known for noble gas atoms Ne and Ar, namely a strong decrease of photoionization cross-sections of ns- subshell due to the interaction of transitions nsεp and npεd.

计算了 C、N、O、F、Ne、Si、P、S、Cl 和 Ar 原子价层 ns 和 np- 壳的配置项平均值的理论光离子化截面,并考虑了从阈值到 400 eV 能量区域的通道内和通道间相互作用。多电子效应在 RPAE(带交换的随机相近似)方法的框架内进行了计算,并对未填充壳的平均项进行了扩展。计算表明,开壳原子的效应与惰性气体原子 Ne 和 Ar 的效应类似,即由于 ns→εp 和 np→εd 转变的相互作用,ns 子壳的光电离截面会强烈减小。
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引用次数: 0
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Atomic Data and Nuclear Data Tables
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