Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 101, Issue 6, Pages 819-825Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/qua.20342
Keywords
density functional calculations; magnetic properties; trinuclear complexes; tetranuclear complexes
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Broken symmetry B3LYP-DFT calculations on three- and four-spin systems, namely the complexes [{Cu(bpca)(2)(H2O)(2)}{Cu(NO3)(2)}(2)], (bpca = Bis(2-pyridylcarbonyl)amine), 1, and [Cu(DBSQ)(C2H5O)](2), (DBSQ = 3,5-di-tert-butyl-semiquinonato), 2, have been performed. A procedure to compute the exchange coupling constants through the use of a complete set of broken symmetry determinants is suggested. (C) 2004 Wiley Periodicals, Inc.
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