Fully relativistic configuration-interaction calculations on the vibrational and electronic structure of the2p−1→3p(π,σ)−2normal Auger-electron spectrum of HCl

Abstract

Fully relativistic configuration-interaction calculations, based on the Dirac-Coulomb Hamiltonian, were performed on the ground state of HCl, the Cl 2p--ionized ${\mathrm{HCl}}^{+},$ and the $3p(\ensuremath{\pi},\ensuremath{\sigma}{)}^{\ensuremath{-}2}$ states of ${\mathrm{HCl}}^{2+}.$ Calculated ionization energies and bond lengths were found to be in good agreement with recent experimental results and previous calculations. The potential-energy curves were used in calculating vibrational profiles of selected Auger transitions. Nonadiabatic effects in the spin-orbit-induced avoided level crossing were investigated using diabatic electronic basis sets.