Combined experimental and computational investigation of the double ionization of (CH3)4M molecules (M = Si, Ge, Sn and Pb)

Abstract

The double-ionization energies of four (CH₃)₄M molecules (M = Si, Ge, Sn and Pb) to triplet electronic states of their dications have been calculated using a modified MSXα method. The results are used to interpret the peak positions in experimental spectra obtained by the application of double-charge-transfer spectroscopy to the molecules. Although the density of states is high, the main features of the spectra correlate well with the calculated average double-ionization energies to selected groups of states.