loading page

Calculation of core-level electron spectra of ionic liquids
  • +4
  • Meeri Lembinen,
  • Ergo Nõmmiste,
  • Heigo Ers,
  • Borja Docampo-Álvarez,
  • Jaanus Kruusma,
  • Enn Lust,
  • Vladislav Ivanistsev
Meeri Lembinen
Tartu Ulikool
Author Profile
Ergo Nõmmiste
Tartu Ulikool
Author Profile
Heigo Ers
Tartu Ulikool
Author Profile
Borja Docampo-Álvarez
Tartu Ulikool
Author Profile
Jaanus Kruusma
Tartu Ulikool
Author Profile
Enn Lust
Tartu Ulikool
Author Profile
Vladislav Ivanistsev
Tartu Ulikool
Author Profile

Abstract

On the example of forty ion pairs, the study demonstrates how the core-level binding energy values can be calculated and used to plot theoretical spectra at a 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 Kohn–Sham orbital energies, and atomic charges. The ΔKS results show a good agreement between the available experimental X-ray photoelectron data. 1s Kohn–Sham orbital energies and atomic charges also correlate with the ΔKS results.

Peer review status:ACCEPTED

14 Dec 2019Submitted to International Journal of Quantum Chemistry
17 Dec 2019Submission Checks Completed
17 Dec 2019Assigned to Editor
24 Dec 2019Reviewer(s) Assigned
23 Jan 2020Review(s) Completed, Editorial Evaluation Pending
23 Jan 2020Editorial Decision: Revise Major
18 Mar 20201st Revision Received
19 Mar 2020Submission Checks Completed
19 Mar 2020Assigned to Editor
26 Mar 2020Reviewer(s) Assigned
27 Mar 2020Review(s) Completed, Editorial Evaluation Pending
27 Mar 2020Editorial Decision: Accept