Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes

Atanasov, Mihail; Ganyushin, Dmitry; A. Pantazis, Dimitrios; Sivalingam, Kantharuban; Neese, Frank

doi:10.1021/ic200196k

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Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes

Published in Inorganic Chemistry • Jul 11, 2011

Authors:

Mihail Atanasov

Dmitry Ganyushin

Dimitrios A. Pantazis

Abstract

A theoretical, computational, and conceptual framework for the interpretation and prediction of the magnetic anisotropy of transition metal complexes with orbitally degenerate or orbitally nearly degenerate ground states is explored. The treatment is based on complete active space self-consistent fi...

Subject

Chemistry

Ligand field theory

Degenerate energy levels

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