Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling

Autor:	Jean-Paul Malrieu, O. Castell, F. Illas and, R. Caballol and, I. de P. R. Moreira
Rok vydání:	1997
Předmět:	Delocalized electron Theoretical physics Atomic orbital Basis (linear algebra) Chemistry Simple (abstract algebra) Quantum mechanics Physics::Atomic and Molecular Clusters Symmetry breaking Orbital overlap Physical and Theoretical Chemistry Variety (universal algebra) Inductive coupling
Zdroj:	The Journal of Physical Chemistry A. 101:7860-7866
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp9711757
Popis:	The effect of nonorthogonality in the broken symmetry approach to magnetic coupling has been explicitly considered for the first time in Hartree−Fock and a variety of DFT methods. On the basis of the results for three different systems, representative of a variety of physical situations it is shown that the most often quoted trend concerning the much larger degree of delocalization of magnetic orbitals obtained from DFT, as opposed to Hartree−Fock, is not fully justified. A new and simple way to relate the overlap integral entering into the calculation and the spin density is proposed and tested in a variety of model systems.
Databáze:	OpenAIRE
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