title: Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.
abstract: We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory.
authors.affiliation: Department of Chemistry, University of Calgary, 2500 University Dr. NW, Calgary, Alberta T2N 1N4, Canada.
authors.forename: Hristina R
authors.initials: HR
authors.lastname: Zhekova
authors.forename: Michael
authors.initials: M
authors.lastname: Seth
authors.forename: Tom
authors.initials: T
authors.lastname: Ziegler
mesh_terms: D003300:Copper / Q000737:chemistry*; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D009942:Organometallic Compounds; D003300:Copper