Ab initio calculations of the magnetic e
β
K. Fink; C. Wang; V. Staemmler
π
Article
π
1997
π
John Wiley and Sons
π
English
β 220 KB
π 2 views
The geometry dependence of the exchange integrals and the total energies of sulfur-bridged complexes of the types L NiSNiL , L NiS NiL , and 5 5 4 2 4 L NiS NiL is studied by quantum chemical ab initio methods. The linear monobridged 3 3 3 complex is antiferromagnetic, the bi-and triply-bridged com