Calculation of core‐level electron spectra of ionic liquids,International Journal of Quantum Chemistry

当前位置： X-MOL 学术 › Int. J. Quantum Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Calculation of core‐level electron spectra of ionic liquids
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-05-06 , DOI: 10.1002/qua.26247
Meeri Lembinen ₁ , Ergo Nõmmiste ₁ , Heigo Ers ₂ , Borja Docampo‐Álvarez _{2,

3} , Jaanus Kruusma ₂ , Enn Lust ₂ , Vladislav B. Ivaništšev ₂

Affiliation

On the example of 40 ion pairs (5 cations times 8 anions), this study demonstrates how the core‐level binding energy values can be calculated and used to plot theoretical spectra at low computational cost using density functional theory methods. Three approaches for obtaining the binding energy values are based on delta Kohn–Sham (ΔKS) calculations, 1s KS orbital energies, and atomic charges. The ΔKS results show reasonable agreement with the available experimental X‐ray photoelectron data. The 1s KS orbital energies correlate well with the ΔKS results. Atomic charge correlation with ΔKS is improved by accounting for the charges of neighboring atoms. Assignment of binding energies to atoms and the applicability of the mentioned methods to model systems of ionic liquids are discussed.

中文翻译：

离子液体的核能级电子光谱计算

以40个离子对（5个阳离子乘以8个阴离子）为例，本研究演示了如何使用密度泛函理论方法计算核能级结合能值并以较低的计算成本绘制理论谱图。三种获得结合能值的方法是基于Kohn-Sham增量（ΔKS）计算，1s KS轨道能和原子电荷。ΔKS结果与现有的实验X射线光电子数据显示出合理的一致性。1s KS轨道能量与ΔKS结果很好相关。通过考虑相邻原子的电荷，可以改善与ΔKS的原子电荷相关性。讨论了将结合能分配给原子以及所提到的方法对离子液体系统建模的适用性。

更新日期：2020-05-06

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11