Journal of Physical Chemistry A, Vol.106, No.13, 3148-3152, 2002
Electronegativity: Atomic charge and core ionization energies
The atomic charges derived from the extended electronegativity function, which includes the influence of bonding, were examined. These atomic charges were found to conform to an intuitive notion of atomic charge at the intermolecular, interatomic, and electronic levels. In addition, a new model for the core ionization energy has been developed. This new model for the core ionization energy explicitly considers the various relaxation processes, and relates the core ionization energy to the electronegativity function and the atomic charges.