DOI: 10.1063/1.1672055. Spin Polarization and Spin Delocalization in Unrestricted Hartree

Spin Polarization and Spin Delocalization in Unrestricted Hartree–Fock Method

10.1063/1.1672055

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Yonezawa, T., Nakatsuji, H., Kawamura, T., & Kato, H. (1969). Spin Polarization and Spin Delocalization in Unrestricted HartreeâFock Method. The Journal of Chemical Physics, 51(2), 669â678.

Authors 4

T. Yonezawa (first)
H. Nakatsuji (additional)
T. Kawamura (additional)
H. Kato (additional)

References 31 Referenced 29

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{'key': '2024020905183966000_r6'}
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Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:22 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 12:40 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 8:23 p.m.)
Issued	56 years, 1 month ago (July 15, 1969)
Published	56 years, 1 month ago (July 15, 1969)
Published Print	56 years, 1 month ago (July 15, 1969)

Funders 0

None

BibTeX

@article{Yonezawa_1969, title={Spin Polarization and Spin Delocalization in Unrestricted Hartree–Fock Method}, volume={51}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1672055}, DOI={10.1063/1.1672055}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Yonezawa, T. and Nakatsuji, H. and Kawamura, T. and Kato, H.}, year={1969}, month=jul, pages={669–678} }

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