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Title: Computational Modelling of the Magnetic Properties of Lanthanide Compounds
Authors: Ungur, L 
Chibotaru, LF
Issue Date: 23-Jan-2015
Publisher: Wiley-VCH Verlag GmbH & Co. KGaA
Citation: Ungur, L, Chibotaru, LF (2015-01-23). Computational Modelling of the Magnetic Properties of Lanthanide Compounds. Lanthanides and Actinides in Molecular Magnetism : 153-184. ScholarBank@NUS Repository.
Abstract: This chapter revises several findings and insights in the field of lanthanide molecular magnetism obtained with the ab initio approach. It gives a short review of the key points of the computational scheme suitable for the description of electronic structure in lanthanides. Currently there are two approaches for (partial) account of dynamical correlation to a multiconfigurational complete active space self-consistent field (CASSCF) wave function: (i) perturbative and (ii) configuration interaction (CI) methods. Two-component DFT methods aim at solving the reduced form of the four component Dirac equation using DFT formalism. A prominent feature of polynuclear lanthanide complexes, which distinguishes them from transition metal (TM) complexes, is their noncollinear magnetic structure. The magnetic structure in the ground exchange multiplets of mixed compounds is richer than in pure lanthanide complexes and depends on the nature of TM ions and on the relative orientations of the main magnetic axes on Ln ions.
Source Title: Lanthanides and Actinides in Molecular Magnetism
ISBN: 9783527335268
DOI: 10.1002/9783527673476.ch6
Appears in Collections:Elements
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