Abstracts 1998

Abstract of Publication No. 311

Karel Doclo, David De Corte, Claude Daul and H. U. Güdel
Ground State and Excited State Properties of Hexaamminechromium(III) Ion: A Density Functional Study.
Inorg. Chem. 37, 3842-3847 (1998)      Full Text (PDF)      DOI-Link     

Abstract: The electronic structure of the ground and lowest excited states of the hexaamminechromium(III) ion [Cr(NH3)6]3+ has been investigated through density functional theory. The geometry of the 4A2g ground state and of the 4T2g excited state are optimized. The latter is relaxed along an eg Jahn-Teller coordinate. The experimentally known geometry distortion, i.e., an axial compression and an equatorial elongation, together with the corresponding energy gain is well reproduced by our calculations. The results for the d-d excitation energies are in reasonable agreement with experiment. The relative performance of local and gradient-corrected functionals is discussed.

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