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Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes

✍ Scribed by Ruiz, Eliseo; Cano, Joan; Alvarez, Santiago; Alemany, Pere

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 200 KB
Volume: 20
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199910)20:13<1391::aid-jcc6>3.0.co;2-j

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✦ Synopsis

The application of broken symmetry density functional calculations to homobinuclear and heterobinuclear transition metal complexes produces good estimates of the exchange coupling constants as compared to experimental data. The accuracy of different hybrid density functional theory methods was tested. A discussion is presented of the different methodological approaches that apply when a broken symmetry wave function is used with either Hartree᎐Fock or density functional calculations.

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