A Theoretical Study of the 3d-M(smif)2 Complexes: Structure, Magnetism, and Oxidation States

We carry out a theoretical investigation of the recently reported M(smif)2 series1, 2 and find a number of interesting phenomena. These include complex potential energy surfaces with near‐degenerate stationary points, low‐lying states, non‐trivial electron configurations, as well as non‐innocent lig...

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Veröffentlicht in:	Chemphyschem 2011-12, Vol.12 (17), p.3236-3244
Hauptverfasser:	Hachmann, Johannes, Frazier, Brenda A., Wolczanski, Peter T., Chan, Garnet Kin-Lic
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) complexes computational chemistry Density-functional theory electronic structure Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology magnetism oxidation states Physics
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