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| - [Mo2(CN)11]:5- A Detailed Description of Ligand-Field Spectra and Magnetic Properties byFirst-Principles Calculations
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| - An ab initio multiconfigurational approach has been used to calculate the ligand-field spectrum and magneticproperties of the title cyano-bridged dinuclear molybdenum complex. The rather large magnetic couplingparameter J for a single cyano bridge, as derived experimentally for this complex by susceptibilitymeasurements, is confirmed to a high degree of accuracy by our CASPT2 calculations. Its electronic structureis rationalized in terms of spin−spin coupling between the two constituent hexacyano−monomolybdatecomplexes. An in-depth analysis on the basis of Anderson's kinetic exchange theory provides a qualitativepicture of the calculated CASSCF antiferromagnetic ground-state eigenvector in the Mo dimer. Dynamicelectron correlations as incorporated into our first-principles calculations by means of the CASPT2 methodare essential to obtain quantitative agreement between theory and experiment.
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