Pub Date : 2024-05-02DOI: 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.
{"title":"Large-scale relativistic calculations of spectral data in Zr XXVIII, Nb XXIX and Tc XXXI of tokamak interest","authors":"Z.B. Chen","doi":"10.1016/j.adt.2024.101660","DOIUrl":"10.1016/j.adt.2024.101660","url":null,"abstract":"<div><p>Large-scale relativistic multiconfiguration Dirac–Fock calculations of energy levels and lifetimes of the 206 states arising from the 3s<sup>2</sup>3p, 3p<sup>3</sup>, 3s3p3d, 3p3d<sup>2</sup>, 3s<sup>2</sup>4p, 3s<sup>2</sup>4f, 3s3p<sup>2</sup>, 3s<sup>2</sup>3d, 3s3d<sup>2</sup>, 3s<sup>2</sup>4d, 3s<sup>2</sup>4s, 3s3p4s, 3s3p4d, 3p<sup>2</sup>3d, 3d<sup>3</sup>, 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 <em>n</em> <span><math><mo>=</mo></math></span> 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.</p></div>","PeriodicalId":55580,"journal":{"name":"Atomic Data and Nuclear Data Tables","volume":"158 ","pages":"Article 101660"},"PeriodicalIF":1.8,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141057288","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}
Pub Date : 2024-04-27DOI: 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。
{"title":"Photoionization cross-sections of valence shells of 3d-elements in VUV-soft X-ray spectral region","authors":"L.V. Chernysheva , V.G. Yarzhemsky","doi":"10.1016/j.adt.2024.101650","DOIUrl":"10.1016/j.adt.2024.101650","url":null,"abstract":"<div><p>Theoretical photoionization cross-sections and angular distribution parameters for valence and subvalence shells of 3<em>d</em>-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(3<em>p</em>) relative to the HFS results of Yeh and Lindau, whereas the influence of correlations on σ(3<em>d</em>) is negligible</p></div>","PeriodicalId":55580,"journal":{"name":"Atomic Data and Nuclear Data Tables","volume":"158 ","pages":"Article 101650"},"PeriodicalIF":1.8,"publicationDate":"2024-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141195725","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}
Pub Date : 2024-04-21DOI: 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 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 states are estimated in the framework of Ritz variational principle. Stabilization method has been employed to calculate the resonance parameters (energy and width) of states below and thresholds for different screening conditions. The resonance parameters above 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 states of He atom under screened Coulomb potential. The present results may serve as benchmark for future references.
{"title":"Precise structure calculations of 1,3Fe states of helium atom under exponentially screened Coulomb potential","authors":"A.N. Sil , S. Dutta , D. Ghosh , J.K. Saha , S. Bhattacharyya , T.K. Mukhopadhyay","doi":"10.1016/j.adt.2024.101649","DOIUrl":"10.1016/j.adt.2024.101649","url":null,"abstract":"<div><p>The structural properties of doubly excited <span><math><mrow><msup><mrow></mrow><mrow><mn>1</mn><mo>,</mo><mn>3</mn></mrow></msup><msup><mrow><mi>F</mi></mrow><mrow><mi>e</mi></mrow></msup></mrow></math></span> 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 <span><math><mrow><mn>2</mn><mi>p</mi><mi>n</mi><mi>f</mi><mrow><mo>(</mo><msup><mrow></mrow><mrow><mn>1</mn><mo>,</mo><mn>3</mn></mrow></msup><msup><mrow><mi>F</mi></mrow><mrow><mi>e</mi></mrow></msup><mo>)</mo></mrow></mrow></math></span> states <span><math><mfenced><mrow><mi>n</mi><mo>=</mo><mn>4</mn><mo>−</mo><mn>15</mn></mrow></mfenced></math></span> are estimated in the framework of Ritz variational principle. Stabilization method has been employed to calculate the resonance parameters (energy and width) of <span><math><mrow><msup><mrow></mrow><mrow><mn>1</mn><mo>,</mo><mn>3</mn></mrow></msup><msup><mrow><mi>F</mi></mrow><mrow><mi>e</mi></mrow></msup></mrow></math></span> states below <span><math><mrow><mi>H</mi><msup><mrow><mi>e</mi></mrow><mrow><mo>+</mo></mrow></msup><mrow><mo>(</mo><mn>3</mn><mi>p</mi><mo>)</mo></mrow></mrow></math></span> and <span><math><mrow><mi>H</mi><msup><mrow><mi>e</mi></mrow><mrow><mo>+</mo></mrow></msup><mrow><mo>(</mo><mn>4</mn><mi>p</mi><mo>)</mo></mrow></mrow></math></span> thresholds for different screening conditions. The resonance parameters above <span><math><mrow><mi>H</mi><msup><mrow><mi>e</mi></mrow><mrow><mo>+</mo></mrow></msup><mrow><mo>(</mo><mn>3</mn><mi>p</mi><mo>)</mo></mrow></mrow></math></span> 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 <span><math><mrow><msup><mrow></mrow><mrow><mn>1</mn><mo>,</mo><mn>3</mn></mrow></msup><msup><mrow><mi>F</mi></mrow><mrow><mi>e</mi></mrow></msup></mrow></math></span> states of He atom under screened Coulomb potential. The present results may serve as benchmark for future references.</p></div>","PeriodicalId":55580,"journal":{"name":"Atomic Data and Nuclear Data Tables","volume":"158 ","pages":"Article 101649"},"PeriodicalIF":1.8,"publicationDate":"2024-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140763755","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}
Pub Date : 2024-03-26DOI: 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
{"title":"Databases of L-shell X-ray intensity ratios for various elements after photon excitation","authors":"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","doi":"10.1016/j.adt.2024.101645","DOIUrl":"10.1016/j.adt.2024.101645","url":null,"abstract":"<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","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}
Pub Date : 2024-03-13DOI: 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 . 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 = 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 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.
{"title":"The study of atomic structure parameters for n = 4 - n = 3 transitions in Mg-like ions with 15≤Z≤30","authors":"Shiying Jiang, Banglin Deng, Guosheng Zhang, Yunping Wang, Shihui Nie, 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}
Pub Date : 2024-02-16DOI: 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 configuration in the NIST ASD. The calculated transitions of the type - and transitions of the types - and - are in excellent agreement with the NIST ASD. The consistence between present calculated and transitions within the configuration are worse with the NIST ASD. The data obtained are expected to be useful for nebula and supernovae analyses.
{"title":"MCDHF and RCI calculations of energies and radiative rates of Mn VI and Cr V","authors":"Bowen Li, 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}
Pub Date : 2024-02-13DOI: 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。
{"title":"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","authors":"Maxime Brasseur , Sébastien Gamrath , Pascal Quinet","doi":"10.1016/j.adt.2024.101636","DOIUrl":"10.1016/j.adt.2024.101636","url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":55580,"journal":{"name":"Atomic Data and Nuclear Data Tables","volume":"157 ","pages":"Article 101636"},"PeriodicalIF":1.8,"publicationDate":"2024-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139875194","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}
Pub Date : 2024-02-01DOI: 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
{"title":"Nuclear ground-state properties probed by the relativistic Hartree–Bogoliubov approach","authors":"Zi Xin Liu , Yi Hua Lam , Ning Lu , Peter Ring","doi":"10.1016/j.adt.2023.101635","DOIUrl":"10.1016/j.adt.2023.101635","url":null,"abstract":"<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","PeriodicalId":55580,"journal":{"name":"Atomic Data and Nuclear Data Tables","volume":"156 ","pages":"Article 101635"},"PeriodicalIF":1.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139664144","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}
Pub Date : 2024-02-01DOI: 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 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。
{"title":"Recommended electron-impact excitation and ionization cross sections for Be II","authors":"Dipti , I. Bray , D.V. Fursa , H. Umer , C. Hill , Yu. Ralchenko","doi":"10.1016/j.adt.2023.101634","DOIUrl":"10.1016/j.adt.2023.101634","url":null,"abstract":"<div><p>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 <span><math><mrow><mn>1</mn><msup><mrow><mi>s</mi></mrow><mrow><mn>2</mn></mrow></msup><mi>n</mi><mi>l</mi><mrow><mo>(</mo><mi>n</mi><mo>≤</mo><mn>5</mn><mo>)</mo></mrow></mrow></math></span> 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.</p></div>","PeriodicalId":55580,"journal":{"name":"Atomic Data and Nuclear Data Tables","volume":"156 ","pages":"Article 101634"},"PeriodicalIF":1.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139415094","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}
Pub Date : 2023-11-12DOI: 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 and .
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。
{"title":"Photoionization cross-sections of valence ns and np (n = 2,3) atomic shells in soft x-ray region","authors":"L.V. Chernysheva , V.G. Yarzhemsky","doi":"10.1016/j.adt.2023.101621","DOIUrl":"10.1016/j.adt.2023.101621","url":null,"abstract":"<div><p><span>Theoretical photoionization cross-sections for average of configuration terms of valence </span><em>ns-</em> and <em>np-</em> 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 <em>ns-</em> subshell due to the interaction of transitions <span><math><mrow><mi>n</mi><mi>s</mi><mo>→</mo><mrow><mi>ε</mi></mrow><mi>p</mi></mrow></math></span> and <span><math><mrow><mi>n</mi><mi>p</mi><mo>→</mo><mrow><mi>ε</mi></mrow><mi>d</mi></mrow></math></span>.</p></div>","PeriodicalId":55580,"journal":{"name":"Atomic Data and Nuclear Data Tables","volume":"155 ","pages":"Article 101621"},"PeriodicalIF":1.8,"publicationDate":"2023-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135714878","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}