Title: Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2)
Authors: Vancoillie, Steven ×
Malmqvist, Per-Ake
Pierloot, Kristine #
Issue Date: Aug-2007
Publisher: Wiley-v c h verlag gmbh
Series Title: Chemphyschem vol:8 issue:12 pages:1803-1815
Abstract: The computation of the electronic g tensor by two multireference methods is presented and applied to a selection of molecules including CN, BO, AIO, GaO, InO, ZnH, ZnF, O-2, H2O+, O-3(-), and H2CO+ (group A) as well as TiF3, CuCl42-, Cu(NH3)(4)(2+) and a series of d(1)-MOX4n- compounds, with M = V Cr, Mo, Tc, W, Re and X = F Cl, Br (group B). Two approaches are considered, namely, one in which spin-orbit coupling and the Zeeman effect are included using second-order perturbation theory and another one in which the Zeeman effect is added through first-order degenerate perturbation theory within the ground-state Kramers doublet. The two methods have been implemented into the MOLCAS quantum chemistry software package. The results obtained for the molecules in group A are in good agreement with experiment and with previously reported calculated g values. The results for the molecules in group B vary. While the g values for the d(1) systems are superior to previous theoretical results, those obtained for the d(9) systems are too large compared to the experimental values.
ISSN: 1439-4235
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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