使用 R 矩阵法研究 Cl III 光离子化的能级和特征

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY
S. Nahar
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引用次数: 0

摘要

我们报告了对 Cl III 890 个精细结构束缚水平的研究,这些水平具有 $n\leq$10 和 $l\leq$9,1/2 $\leq j \leq$ 19/2 的偶数和奇数奇偶性,这些水平的光谱命名和光离子化截面($\sigma_{PI}$)揭示了各种特征。图示了各种共振结构和背景形状,以及它们对地面、激发等价电子、单价电子的低层和高层激发水平的 $\sigma_{PI}$ 的干扰,以及精细结构耦合的影响。基态水平的 $\sigma_{PI}$ 显示了平滑背景上的雷德贝格系列共振,而等效电子水平则产生了属于低层核心离子激发阈值的强间距雷德贝格系列共振。它们将影响低温等离子体的应用。对于单价电子激发水平,我们发现低洼激发态的 $\sigma_{PI}$ 以 Rydberg 系列共振为主,而高洼激发态则表现出突出的 Seaton 共振的宽广特征。研究还给出了核心离子离开基态和各种激发态时的部分光离子化截面,以用于等离子体建模。研究采用相对论布赖特-保利 R 矩阵方法,对核心离子构型中具有封闭 1s、2s、2p 轨道的 45 个层次进行了大近似耦合波函数展开:3fs^23p^2$、3fs3p^3$、3fs^23p3d$、3fs^23p4s$、3fs3p^23d$ 和 3p^4$。它们属于 Cl~IV、3s^23p^2$、3s3p^3$、3s^23p3d$ 的 13 个优化构型集、3s^23p4s$、3s^23p4p$、3s^23p4d$、3s3p^23d$、3s3p^24s$、3s3p^24p$、3p^4$、3p^33d$、3p^34s$、3p^34p$。Cl III 能量与测量值非常吻合。低电平的$\sigma_{PI}$特征与 LBNL 高级光源的观测结果非常吻合。目前的这组高精度数据可以满足任何实际应用的需要。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Energy levels and characteristic features in photoionization of Cl III using the R-matrix method
We report study of Cl III for its large number of fine structure bound levels, 890, with $n\leq$10 and $l\leq$9, and 1/2 $\leq j \leq$ 19/2 of even and odd parities with spectroscopic designations and photoionization cross sections ($\sigma_{PI}$) of the levels revealing various characteristic features. Various resonant structures and the shapes of the background, and their interference in $\sigma_{PI}$ are illustrated for the ground, excited equivalent electron, low and high lying excited levels with single valence electron, and effects of fine structure couplings. $\sigma_{PI}$ of the ground level shows Rydberg series of resonances on smooth background, and of equivalent electron levels producing strong closely spaced Rydberg series of resonances belonging to the low lying core ion excitation thresholds. They will impact applications in low temperature plasma. For the single valence electron excited levels, we find that $\sigma_{PI}$ of low lying excited states are dominated by Rydberg series of resonances and of high lying excited states exhibit prominent broad feature of Seaton resonances. Partial photoionization cross sections of the ground level for leaving the core ion in the ground and various excited levels are also presented for applications in plasma modeling. The study was carried out in relativistic Breit-Pauli R-matrix method using a large close coupling wave function expansion of 45 levels of the core ion configurations $3s^23p^2$, $3s3p^3$, $3s^23p3d$, $3s^23p4s$, $3s3p^23d$, and $3p^4$ with closed 1s, 2s, 2p orbitals. They belong to the optimized set of 13 configurations of Cl~IV, $3s^23p^2$, $3s3p^3$, $3s^23p3d$, $3s^23p4s$, $3s^23p4p$, $3s^23p4d$, $3s3p^23d$, $3s3p^24s$, $3s3p^24p$, $3p^4$, $3p^33d$, $3p^34s$, $3p^34p$. Cl III energies are in good agreement with measured values. $\sigma_{PI}$ features of low lying levels were benchmark with observation carried out at Advanced Light Source at LBNL with very good agreement. The present set of high accuracy data should complete for any practical applications.
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来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
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