Configuration interaction calculations of satellite structure in photoelectron spectra of H2O

Configuration interaction wavefunctions were computed for the satellite peaks in the core and the valence photoelectron spectra of H₂O. Relative intensities were computed in the sudden approximation including electron correlation in the neutral ground state. The intensity profile of the O_1s ESCA spectrum is understood in terms of single excitations from the 3a₁ and the 1b₁ orbitals to low lying virtual MOs. Strong correlation effects are observed for the levels in the inner valence region where the satellites derive their intensity both from the 2a₁ and 3a₁ MOs.