Experimental and theoretical study of resonant core-hole spectroscopies of gas-phase free-base phthalocyanine

We studied N 1s(-1) inner-shell processes of the free base Phthalocyanine molecule, H2Pc, in the gas-phase. This complex organic molecule contains three different nitrogen sites defined by their covalent bonds. We identify the contribution of each site in ionized, core-shell excited or relaxed electronic states by the use of different theoretical methods. In particular, we present resonant Auger spectra along with a tentative new theoretical approach based on multiconfiguration self-consistent field calculations to simulate them. These calculations may pave the road towards resonant Auger spectroscopy in complex molecules.

Automated summary

We investigated the N 1s (-1) inner-shell processes of the gas-phase free base Phthalocyanine molecule, H2Pc. The molecule contains three distinct nitrogen sites defined by covalent bonds. Through various theoretical methods, we determined the contribution of each site in ionized, core-shell excited, or relaxed electronic states. Additionally, we propose using resonant Auger spectra and a new theoretical approach based on multiconfiguration self-consistent field calculations to simulate them, potentially opening up the possibility of resonant Auger spectroscopy in complex molecules.