Geometry and spin-multiplicity of half-sandwich type transition-metal-benzene complexes.
The low lying electronic states of 3d transition-metal-benzene complexes MBz (with M=Sc, V, and Ni) have been investigated by performing complete active space self-consistent field and multireference configuration interaction calculations. Geometries, energetics, and electronic structure are presented and discussed. The results concerning both the geometry and the spin multiplicity of the ground-state contrast with those obtained from previous calculations based on density functional theory. The disagreements between single-reference-based approaches and multireference methods in the characterization of neutral 3d-metal complexes are discussed.
Rabilloud
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Laboratoire de Spectrométrie Ionique et Moléculaire, UMR 5579 (Université Claude Bernard Lyon 1 & CNRS), 43 boulevard du 11 novembre 1918, 69622 Villeurbanne Cedex, France. franck.rabilloud@lasim.univ-lyon1.fr