Abstract
Abstract Vertical ionization energies from the outermost two π and two σ molecular orbitals in the diatomic halogen and interhalogen molecules have been calculated using a relativistic Hartree-Fock-Slater (HFS) method. The results obtained are in good agreement with the corresponding experimental ionization energies obtained from photoelectron spectroscopy. The spin-orbit splittings of the 2 Π cationic states are rationalized in terms of the degree of localization of the partially filled π orbital in the cation on the header atom.
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