Definition of corresponding orbitals and the diradical character in broken 
symmetry DFT calculations on spin coupled systems

Neese, Frank

doi:10.1016/j.jpcs.2003.11.015

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Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems

Neese, F. (2004). Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems. Journal of Physics and Chemistry of Solids, 65(4), 781-785. doi:10.1016/j.jpcs.2003.11.015.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-1091-1 Version Permalink: https://hdl.handle.net/21.11116/0000-0008-1092-0

Genre: Journal Article

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Creators:
Neese, Frank¹, Author

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1Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society, ou_3023881

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Abstract: The broken symmetry (BS) concept is an extremely useful tool for the prediction of exchange coupling constants in molecules with interacting paramagnetic centers. An analysis of the BS wavefunctions is presented and the relationship between the overlap of magnetic orbitals and the exchange coupling is stressed. The corresponding orbital transformation is introduced as a useful tool in order to determine the non-orthogonal ‘valence bond’-like magnetic orbital pairs in many electron systems.

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Language(s): eng - English

Dates: Published Online: 2004-02-03Date issued: 2004-04-01

Publication Status: Issued

Pages: 5

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Rev. Type: Peer

Identifiers: DOI: 10.1016/j.jpcs.2003.11.015

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Title: Journal of Physics and Chemistry of Solids

Source Genre: Journal

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Publ. Info: Oxford : Pergamon

Pages: - Volume / Issue: 65 (4) Sequence Number: - Start / End Page: 781 - 785 Identifier: ISSN: 0022-3697
CoNE: https://pure.mpg.de/cone/journals/resource/110992357322388