Intuitive local picture for spin polarization of chemical bonds

摘要

The spin polarization of chemical bonds near radical centers is investigated by an analytical spin unrestricted Hartree-Fock model with numerical examples. The centroid analysis of localized molecular orbitals is also introduced to obtain an intuitive local picture for the spin polarization. The alternation of spin alignments in molecules are discussed with orbital symmetries and Hund's rule through chemical bonds.