Line Plot from Scientific Research

Top: the electron spectra recorded in the region of the ETMD signals (blue) after 2p ionization (b), together with the respective background measurements (green) and the resulting difference spectra (grey). Bottom: the calculated density of the ETMD final states after 2p (b) ionization. The energies were calculated at the CAS-CI/cc-pVDZ level. The states were shifted so that the lowest-energy state corresponds to the LC- PBE/aug-cc-pVTZ and aug-cc-pCVTZ value obtained in the polarizable continuum. The black bars show the highest kinetic energies for the first and second ETMD steps obtained at the MOM/LC- PBE/aug-cc-pVTZ and aug-cc-pCVTZ level for [Al(H2O)4]3+ (corresponding to the onset of the experimental spectra (black arrows)). The coloured histograms highlight the electron kinetic energies associated with the CAS-CI states of a given multiplicity.

DOI