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Spin Crossover in Fe(II)Ln(NCS)2 Complexes: A CASPT2 study

Sethio, D. and Vancoillie, S. and Havenith, R.W.A. and Pierloot, K. and Broer, R. (2012) Spin Crossover in Fe(II)Ln(NCS)2 Complexes: A CASPT2 study. Master's Thesis / Essay, Chemistry.

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Abstract

High-level ab initio calculations using the CASPT2 method and extensive basis sets have been performed on two 3d6 pseudo-octahedral FeII(L)n(NCS)2 complexes, Fe(NCH)4(NCS)2 and Fe(bpy)2(NCS)2. The structural properties that change during spin crossover processes, the High Spin-Low Spin energy differences, and potential energy profiles were studied. The validation of the method was performed on the model complex, Fe(NCH)4(NCS)2. Several active spaces, basis sets, and geometries were considered. The CASPT2[10,12] procedure, with CASSCF active spaces consisting of two σ ligands or- bitals with eg symmetry, five Fe-3d orbitals, and five Fe-3d′ orbitals, with medium-sized basis set is considered as an adequate method. For geometry optimization, a hybrid CASPT2/PBE0 method (the metal-ligand distance is optimized at CASPT2 level while the rest of molecule is optimized at PBE0 level) is recommended as an inexpensive alternative to obtain geometries close to the fully CASPT2 geometry.

Item Type: Thesis (Master's Thesis / Essay)
Degree programme: Chemistry
Thesis type: Master's Thesis / Essay
Language: English
Date Deposited: 15 Feb 2018 07:50
Last Modified: 15 Feb 2018 07:50
URI: http://fse.studenttheses.ub.rug.nl/id/eprint/10432

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