GRAPHICAL ABSTRACT
AUTHOR NAMES
Meeri Lembinen, Ergo Nõmmiste, Heigo Ers, Borja Docampo-Álvarez, Jaanus Kruusma, Enn Lust, and Vladislav B. Ivaništšev
TITLE
Calculation of core-level electron spectra of ionic liquids
TEXT
This study shows how the core-level binding energy values can be calculated and used to plot theoretical spectra using three density functional theory-based approaches: delta Kohn–Sham (ΔKS) calculations, 1s Kohn–Sham orbital energies, and atomic charges. A good agreement with the experimental X-ray photoelectron data has been established for the ΔKS results.
GRAPHICAL ABSTRACT FIGURE