Outer-valence part of the ionization spectrum of the molecule 2-nitroso[1,3]oxazolooxazole calculated via the non-Dyson ADC(3) GF method. Each vertical line shown is related to a final cationic state and is located at the corresponding ionization energy. The states belonging to the irrep are plotted in black. All other colors are related to different -configurations resulting from the removal of an electron out of a specific HF-orbital belonging to the irrep.
HF-orbitals of the molecule 2-nitroso[1,3]oxazolooxazole: (a) orbital , or the HOMO; (b) orbital , or the HOMO-1; and (c) orbital , or the LUMO.
Hole occupation numbers as a function of time for the first 5 fs after ionization of the HOMO (orbital ) of the molecule 2-nitroso[1,3]oxazolooxazole. The five most important occupation numbers of each irreducible representation are shown. At all occupation numbers are equal to 0 except for the one which relates to the initially ionized orbital. The negative hole occupations have to be interpreted as the corresponding fraction of an electron filling the respective virtual orbital.
Three-dimensional hole density at times , 0.7, 1.4, 2.1, and 2.8 fs after ionization of the HOMO of 2-nitroso[1,3]oxazolooxazole. The negative hole density, or the electron density, is shown in orange.
Model time-dependent occupation numbers of the three natural charge orbitals in the case of a dominant relaxation satellite. The initially created hole remains stationary, while an excitation from the occupied orbital to the virtual orbital is observed. The following parameters were used in the model: , , and [see Eq. (8)].
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