Artigo Revisado por pares

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

ISSN

1520-9032

Autores

T. Yonezawa, H. Nakatsuji, Takeshi Kawamura, Hiroshi Kato,

Tópico(s)

Advanced Chemical Physics Studies

Resumo

A 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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