Which ab initio calculation methods describe the charge transfer in ionic liquid vapors? Case study on EMIM-OTF reveals the frontier orbitals and the ionization threshold
Time-of-flight mass-spectrometry (TOF-MS) measurements of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate ([EMIM][OTF]) vapors have been conducted in order to gain insight into the VUV (vacuum ultraviolet) absorption thresholds. The experimental data were interpreted with hybrid density-functional theory (DFT), time-dependent DFT (TD-DFT), and several flavours of many-body perturbation theor
