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

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons216825

Neese, Frank
Research Department Wieghardt, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0008-1091-1

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.