Spin Polarization and Spin Delocalization in Unrestricted Hartree–Fock Method
1969; American Institute of Physics; Volume: 51; Issue: 2 Linguagem: Inglês
10.1063/1.1672055
ISSN1520-9032
AutoresT. Yonezawa, H. Nakatsuji, Takeshi Kawamura, Hiroshi Kato,
Tópico(s)Advanced Chemical Physics Studies
ResumoA method to separate the spin density calculated with the unrestricted Hartree–Fock method into components due to spin-polarization and spin-delocalization mechanisms is presented, and applied to some doublet and triplet radicals. The results are examined by means of the UHF natural orbitals and of the open-shell restricted Hartree–Fock orbitals, and the validity of the method is confirmed.
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