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Calculation of core‐level electron spectra of ionic liquids
Author(s) -
Lembinen Meeri,
Nõmmiste Ergo,
Ers Heigo,
DocampoÁlvarez Borja,
Kruusma Jaanus,
Lust Enn,
Ivaništšev Vladislav B.
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26247
Subject(s) - binding energy , ionic bonding , chemistry , atomic physics , ion , spectral line , core electron , electron affinity (data page) , density functional theory , electron , core (optical fiber) , atomic charge , charge (physics) , atomic number , computational chemistry , physics , molecule , quantum mechanics , organic chemistry , optics
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.