Electronic structure, chemical bond, and optical spectra of metal bis(porphyrin) complexes: A DFT/TDDFT study of the bis(porphyrin)M(IV) (M = Zr, Ce, Th) series

Journal of the American Chemical Society

Volumn 124, Issue 41, 2002, Pages 12319-12334

  Ricciardi, Giampaolo ^a   Rosa, Angela ^a   Baerends, Evert Jan ^b   Van Gisbergen, Stan A J ^b  

^a UNIVERSITY OF BASILICATA   (Italy)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING COMBINATIONS;

ABSORPTION; CHARGE TRANSFER; CHEMICAL BONDS; MIXING; PORPHYRINS; PROBABILITY DENSITY FUNCTION;

ELECTRONIC STRUCTURE;

CERIUM; METAL COMPLEX; PORPHYRIN DERIVATIVE; THORIUM DERIVATIVE; ZIRCONIUM DERIVATIVE;

ARTICLE; CALCULATION; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; ELECTRON; ELECTRON TRANSPORT; EXCITATION; OPTICS; QUANTUM CHEMISTRY; SPECTROSCOPY; SURFACE CHARGE; THEORY;

EID: 0037120824     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja020554x     Document Type: Article

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