X-Ray Photoelectron Spectroscopy

 

XPS level scheme

 

Simulation of X-ray photoelectron spectra (XPS) by frozen-core, core-valence-separation equation-of-motion coupled-cluster method for ionization potentials,  (fc)-CVS-EOM-IP-CC

  • EOM-IP-CC: the ground state is treated at the CC level and the ionized states are accessed by applying an ionization operator to the ground-state wavefunction. Excited states are accessed by maximum overlap method (MOM).

  • FC approximation: omitting core-core and core-valence correlation in the ground state.

  • CVS scheme: the EOM states are represented in a restricted Fock space spanned by the many-electron determinants with at least one occupied occupied core orbital index

XPS C adenine
Carbon K-edge XPS signal of ground-state adenine
XPS O uracil
Oxygen K-edge XPS signal of electronically excited uracil