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Title: [Mo2(CN)11]:5- A detailed description of ligand-field spectra and magnetic properties by first-principles calculations
Authors: Hendrickx, Marc ×
Clima, Sergiu
Chibotaru, Liviu
Ceulemans, Arnout #
Issue Date: 9-Oct-2005
Publisher: American Chemical Society
Series Title: Journal of Physical Chemistry A vol:109 issue:39 pages:8857-8864
Abstract: An ab initio multiconfigurational approach has been used to calculate the ligand-field spectrum and magnetic properties of the title cyano-bridged dinuclear molybdenum complex. The rather large magnetic coupling parameter J for a single cyano bridge, as derived experimentally for this complex by susceptibility measurements, is confirmed to a high degree of accuracy by our CASPT2 calculations. Its electronic structure is rationalized in terms of spin-spin coupling between the two constituent hexacyano-monomolybdate complexes. An in-depth analysis on the basis of Anderson's kinetic exchange theory provides a qualitative picture of the calculated CASSCF antiferromagnetic ground-state eigenvector in the Mo dimer. Dynamic electron correlations as incorporated into our first-principles calculations by means of the CASPT2 method are essential to obtain quantitative agreement between theory and experiment.
ISSN: 1089-5639
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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