Department of Chemistry, University of Calgary, Calgary, Alberta, Canada.
J Phys Chem A. 2012 Mar 8;116(9):2268-77. doi: 10.1021/jp209507n. Epub 2012 Feb 27.
The performance of the second-order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) for the calculation of the exchange coupling constant (J) is assessed by application to a series of triply bridged Cu(II) dinuclear complexes. A comparison of the J values based on SF-CV(2)-DFT with those obtained by the broken symmetry (BS) DFT method and experiment is provided. It is demonstrated that our methodology constitutes a viable alternative to the BS-DFT method. The strong dependence of the calculated exchange coupling constants on the applied functionals is demonstrated. Both SF-CV(2)-DFT and BS-DFT affords the best agreement with experiment for hybrid functionals.
二阶自旋翻转限制变分密度泛函理论（SF-CV(2)-DFT）在计算交换耦合常数（J）方面的性能，通过应用于一系列三桥联 Cu(II)双核配合物进行评估。提供了基于 SF-CV(2)-DFT 的 J 值与通过非对称（BS）DFT 方法和实验获得的 J 值的比较。结果表明，我们的方法是 BS-DFT 方法的可行替代方法。计算出的交换耦合常数强烈依赖于所应用的泛函。SF-CV(2)-DFT 和 BS-DFT 都为混合泛函提供了与实验最佳的一致性。
