On the calculation of lanthanide systems. The spectral parameters of praseodymium trivalent ion

IF 0.5 Q4 CHEMISTRY, MULTIDISCIPLINARY
A. Toader, M. C. Buta, F. Cimpoesu
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引用次数: 0

Abstract

In this work, taking the Pr(III) ion as a suitable case study, the authors test the capacity of a series of Gaussian Type Orbitals (GTOs) basis sets to account for the atomic spectra of lanthanide ions. An extended relevance of this assessment can be found in modeling the luminescence of lanthanide-based materials. It was selected the Pr(III) case because it shows a rather rich collection of experimental data, emerging from the f2 and fd configurations. The energy barycenters of spectral multiplets can be equated analytically in terms of the so-called Slater-Condon parameters. By multi-configurational ab initio procedures, with basis sets from existing GTO repositories, the calculated f→f transitions are moderately higher than the experimental values, while the relative energies of Fd states undergo both under- and over-estimation. The GTO shortcomings, that are impacting the accuracy, were debated, the critical perspective spreading the seeds of future development.
关于镧系元素的计算。三价镨离子的光谱参数
在这项工作中,作者以 Pr(III)离子为合适的研究案例,测试了一系列高斯型轨道(GTO)基础集解释镧系元素离子原子光谱的能力。在镧系元素材料的发光建模中可以发现这一评估的扩展相关性。之所以选择 Pr(III),是因为它从 f2 和 fd 构型中收集了相当丰富的实验数据。光谱多重子的能量双中心可以通过所谓的斯莱特-康顿参数进行分析。通过多构型 ab initio 程序,利用现有 GTO 储存库中的基集,计算出的 f→f 转变值适度高于实验值,而 Fd 状态的相对能量则被低估或高估。会上还讨论了影响精度的 GTO 缺陷,并从批判的角度为未来的发展播下了种子。
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来源期刊
Chemistry Journal of Moldova
Chemistry Journal of Moldova CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
0.90
自引率
20.00%
发文量
8
审稿时长
12 weeks
期刊介绍: "Chemistry Journal of Moldova. General, Industrial and Ecological Chemistry" seeks to publish experimental or theoretical research results of outstanding significance and timeliness in all fields of Chemistry, including Industrial and Ecological Chemistry. The main goal of this edition is strengthening the Chemical Society of Moldova, following development of research in Moldovan chemical institutions and promotion of their collaboration with international chemical community. Manuscripts are welcome from all countries.
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