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)

Collection of Czechoslovak Chemical Communications

Volumn 68, Issue 1, 2003, Pages 89-104

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

^a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^b QUEEN MARY UNIVERSITY OF LONDON   (United Kingdom)

^c UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

Ab initio; Charge transfer; Complete active space SCF; DFT calculations; Excited states; Time dependent density functional; Time resolved infrared spectroscopy; Tungsten complexes; UV VIS spectroscopy

Indexed keywords

CARBONYL DERIVATIVE; LIGAND; TUNGSTEN DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CALCULATION; ENERGY; INFRARED SPECTROSCOPY; MATHEMATICAL MODEL;

EID: 0037248091     PISSN: 00100765     EISSN: None     Source Type: Journal    
DOI: 10.1135/cccc20030089     Document Type: Article

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