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Intuitive local picture for spin polarization of chemical bonds
Author(s) -
Ohta Katsuhisa,
Sakai Toshikazu
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22133
Subject(s) - quantum chemical , atomic orbital , chemical bond , spin polarization , molecule , chemistry , homogeneous space , polarization (electrochemistry) , spin (aerodynamics) , molecular orbital , centroid , chemical physics , molecular physics , computational chemistry , quantum mechanics , physics , electron , thermodynamics , geometry , mathematics
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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010