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Relativistic electron detachment energies and spin–orbit splittings from quasiparticle electron propagator calculations

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The P3+ (renormalized partial third–order) self–energy approximation has been highly successful in interpretation and prediction of photoelectron spectra of atoms, molecules and ions. This method is extended presently to heavier… Click to show full abstract

The P3+ (renormalized partial third–order) self–energy approximation has been highly successful in interpretation and prediction of photoelectron spectra of atoms, molecules and ions. This method is extended presently to heavier elements and the prediction of splittings resulting from the electronic j–j coupling scheme by accommodating general Hartree–Fock spin–orbitals, the fourth–order Douglas–Kroll–Hess Hamiltonian and the screened–nuclear–spin–orbit approximation. Applications to valence electron detachment energies of Ar, Kr, Xe, Cl , Br and I to and states, and of HCl, HBr and HI to and states exhibit the promise of the two–component P3+ electron propagator method.

Keywords: spin orbit; electron propagator; electron detachment; detachment energies

Journal Title: Molecular Physics
Year Published: 2020

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