CCCC 2003, Volume 68, Issue 1, Abstracts pp. 89-104, Buy article full text | Collection of Czechoslovak Chemical Communications

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Collect. Czech. Chem. Commun. 2003, 68, 89-104
https://doi.org/10.1135/cccc20030089

The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)₄L] (L = ethylenediamine, N,N'-dialkyl-1,4-diazabutadiene) and [W(CO)₅L] (L = pyridine, 4-cyanopyridine)

Stanislav Záliš^a,*, Antonín Vlček, Jr.^a,b and Chantal Daniel^c

^a J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, CZ-182 23 Prague, Czech Republic
^b Department of Chemistry, Queen Mary, University of London, Mile End Road, London E1 4NS, United Kingdom
^c Laboratoire de Chimie Quantique, UMR 7551 CNRS/Université Louis Pasteur, Institut Le Bel, 4 Rue Blaise Pascal, F-67 000 Strasbourg, France

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The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)4L] (L = ethylenediamine, N,N'-dialkyl-1,4-diazabutadiene) and [W(CO)5L] (L = pyridine, 4-cyanopyridine)

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The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)₄L] (L = ethylenediamine, N,N'-dialkyl-1,4-diazabutadiene) and [W(CO)₅L] (L = pyridine, 4-cyanopyridine)