2024/02/27 by Jan Philipp Drennhaus, Anthuan Ferino-Pérez, Drennhaus, Jan Philipp +5
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Atmospheric Ozone and Climate #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum, superfluid, helium dynamics
paper · pdf · doi:10.48550/arxiv.2402.17368
openalex publication_date 2024/02/27 · openalex created_date 2024/03/05 · openalex updated_date 2026/07/30
We perform ab initio simulations of the total and partial Auger decay widths of 1s-1, 2s-1, and 2p-1 ionized hydrogen sulfide and 2s-1 ionized argon with non-Hermitian quantum chemistry. We use coupled cluster theory with single and double substitutions (CCSD) and equation of motion CCSD (EOM-CCSD) and discuss the novel application of (equation of motion-) second order Møller-Plesset perturbation theory (MP2). We find good agreement between the methods for the 1s-1 hole of H2S, whereas for the other holes we can only use the EOM methods. We obtain very large decay widths of the 2s-1-vacant states due to intense Coster-Kronig transitions with excellent agreement to experiments. The three 2p-1 holes show completely different spectra because a decay channel is only significant when one of the final holes is spatially aligned with the initial hole. Lastly, we observe that triplet channels are much more important for the 2s-1 and 2p-1 holes than for the 1s-1 hole, for which it is well known that triplet channels only contribute weakly to the total Auger intensity.