Ab initio treatment of molecular Coster-Kronig decay using complex-scaled equation-of-motion coupled-cluster theory.

ABSTRACT: Vacancies in the L₁ shell of atoms and molecules can decay non-radiatively via Coster-Kronig decay whereby the vacancy is filled by an electron from the L_2,3 shell while a second electron is emitted into the ionization continuum. This process is akin to Auger decay, but in contrast to Auger electrons, Coster-Kronig electrons have rather low kinetic energies of less than 50 eV. In the present work, we extend recently introduced methods for the construction of molecular Auger spectra that are based on complex-scaled equation-of-motion coupled-cluster theory to Coster-Kronig decay. We compute ionization energies as well as total and partial decay widths for the 2s^-1 states of argon and hydrogen sulfide and construct the L₁L_2,3M Cos

SUBMITTER: Drennhaus JP 

PROVIDER: S-EPMC11373377 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature