Journal of Physical Chemistry A, Vol.113, No.19, 5773-5779, 2009
Domain Averaged Fermi Hole Analysis for Open-Shell Systems
The Article reports the extension of the new original methodology for the analysis and visualization of the bonding, interactions, known as the analysis of domain averaged Fermi holes (DAM), to open-shell systems. The proposed generalization is based oil straightforward reformulation of the original approach within the framework of unrestricted Hartree-Fock (UHF) and/or Kohn-Sham (UKS) levels of the theory. The application of the new methodology is demonstrated oil the detailed analysis of the picture of the bonding in several simple systems involving the doublet state of radical cation NH3(+) and the triplet ground state of the O-2 Molecule.