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Title: Ab initio calculations on the magnetic properties of transition metal complexes

We present a protocol for the ab initio determination of the magnetic properties of mono- and polynuclear transition metal compounds. First, we obtain the low lying electronic states by multireference methods. Then, we include spin-orbit coupling and an external magnetic field for the determination of zero-field splitting and g-tensors. For the polynuclear complexes the magnetic exchange coupling constants are determined by a modified complete active space self consistent field method. Based on the results of the ab initio calculations, magnetic data such as magnetic susceptibility or magnetization are simulated and compared to experimental data. The results obtained for the polynuclear complexes are further analysed by calculations on model complexes where part of the magnetic centers are substituted by diamagnetic ions. The methods are applied to different Co and Ni containing transition metal complexes.
Authors:
;  [1]
  1. Karlsruhe Institute of Technology, Institute of Nanotechnology, POB 3640, 76021 Karlsruhe (Germany)
Publication Date:
OSTI Identifier:
22499130
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; COBALT COMPLEXES; COMPARATIVE EVALUATIONS; COUPLING CONSTANTS; ENERGY LEVELS; ENERGY-MOMENTUM TENSOR; L-S COUPLING; MAGNETIC FIELDS; MAGNETIC SUSCEPTIBILITY; MAGNETIZATION; NICKEL COMPLEXES; SELF-CONSISTENT FIELD; SIMULATION; TRANSITION ELEMENTS