Ab initio computations of effective exchange integrals for H-H, H-He-H and Mn 2O 2 complex: comparison of broken-symmetry approaches
Abstract
Ab initio calculations of effective exchange interactions between spins are performed for H-H, H-He-H and a simplified model of binuclear manganese oxide, Mn 2O 2, by using the spin-unrestricted Hartree-Fock (UHF), spin-polarized density functional (DFT) and UHF + DFT hybrid methods. The scopes and limitations of these broken-symmetry approaches are discussed in relation to several computational schemes of effective exchange integrals ( Jab). The natural orbitals (UNO or DNO) of the UHF, DFT and hybrid DFT solutions for magnetic clusters are used for interpretation of the superexchange interactions in Mn 2O 2 complexes.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- March 2000
- DOI:
- 10.1016/S0009-2614(00)00166-4
- Bibcode:
- 2000CPL...319..223S