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Titolo:
Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism
Autore:
Boulet, P; Chermette, H; Daul, C; Gilardoni, F; Rogemond, F; Weber, J; Zuber, G;
Indirizzi:
Univ Lyon 1, Lab Chim Phys Theor, F-69622 Villeurbanne, France Univ Lyon 1 Villeurbanne France F-69622 or, F-69622 Villeurbanne, France Univ Geneva, Dept Chim Phys, CH-1211 Geneva 4, Switzerland Univ Geneva Geneva Switzerland 4 him Phys, CH-1211 Geneva 4, Switzerland Inst Rech Catalyse, UPR 5401, F-69626 Villeurbanne, France Inst Rech Catalyse Villeurbanne France F-69626 9626 Villeurbanne, France Univ Fribourg, Inst Chim Inorgan, CH-1700 Fribourg, Switzerland Univ Fribourg Fribourg Switzerland CH-1700 CH-1700 Fribourg, Switzerland Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA Univ Calif Berkeley Berkeley CA USA 94720 em Engn, Berkeley, CA 94720 USA Univ St Etienne, Lab Traitement Signal & Instrumentat, F-42023 St Etienne 2, France Univ St Etienne St Etienne France 2 mentat, F-42023 St Etienne 2, France
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 5, volume: 105, anno: 2001,
pagine: 885 - 894
SICI:
1089-5639(20010208)105:5<885:ASOSMC>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
CORRECT ASYMPTOTIC-BEHAVIOR; KOHN-SHAM EIGENVALUE; EXCITATION-ENERGIES; EXCITED-STATES; ELECTRONIC-STRUCTURE; EXCHANGE; APPROXIMATION; POLARIZABILITIES; IMPLEMENTATION; METALLOCENES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
56
Recensione:
Indirizzi per estratti:
Indirizzo: Chermette, H Univ Lyon 1, Lab Chim Phys Theor, Bat 201,43 Bd 11 Novembre 1918, F-69622 Villeurbanne, France Univ Lyon 1 Bat 201,43 Bd 11 Novembre 1918 Villeurbanne France F-69622
Citazione:
P. Boulet et al., "Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism", J PHYS CH A, 105(5), 2001, pp. 885-894

Abstract

Vertical excitations calculated for the CrO42-, MnO4-, RuO4, CrF6, FeCp2, RuCp2 and CpNiNO species are compared to experimental spectra. The results obtained from the time-dependent density-functional theory-response theory (TD-DFRT) method are compared to both previously reported Delta SCF calculations and experiment. The results show that, in general, excited states of metal oxide and metallocene compounds are well described by TD-DFRT. However, serious difficulties are met with the CrF6 system.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 09/04/20 alle ore 20:00:30