Theoretical study of Ln(III) complexes with polyaza-aromatic ligands: Geometries of [LnL(H2O)n]3+ complexes and successes and failures of TD-DFT

Journal of Physical Chemistry A

Volumn 109, Issue 19, 2005, Pages 4325-4330

  Gutierrez, F ^a,b   Rabbe, C ^a   Poteau, R ^b   Daudey, J P ^b  

^a CEA Marcoule   (France)

^b CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; CHARGE TRANSFER; COORDINATION REACTIONS; CORRELATION METHODS; CRYSTALLOGRAPHY; DISSOCIATION; ELECTRON ENERGY LEVELS; EUROPIUM COMPOUNDS; IRRADIATION; ISOTOPES; LANTHANUM COMPOUNDS; LUTETIUM COMPOUNDS; NITROGEN COMPOUNDS; OPTIMIZATION; ULTRAHIGH VACUUM;

COORDINATION NUMBERS; EXCITED STATES; POLYAZA-AROMATIC COMPOUNDS; QUANTUM CHEMISTRY; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TD-DFT);

COMPLEXATION;

EID: 19944385951     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp044786p     Document Type: Article

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