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Titolo: Density functional calculations of valence and core photoionization of C6H6 with an exchangecorrelation potential with the correct asymptotic behaviour
Autore: Stener, M; Furlan, S; Decleva, P;
 Indirizzi:
 Univ Trieste, Dipartimento Sci Chim, I34127 Trieste, Italy Univ Trieste Trieste Italy I34127 ento Sci Chim, I34127 Trieste, Italy
 Titolo Testata:
 PHYSICAL CHEMISTRY CHEMICAL PHYSICS
fascicolo: 1,
volume: 3,
anno: 2001,
pagine: 19  28
 SICI:
 14639076(2001)3:1<19:DFCOVA>2.0.ZU;26
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 ONECENTER EXPANSION; SHELL PHOTOELECTRONSPECTRUM; LOBATTO SHAPE FUNCTIONS; CONTINUUM WAVEFUNCTION; M = LI; CROSSSECTIONS; SMALL MOLECULES; BENZENE; STATES; C60;
 Tipo documento:
 Article
 Natura:
 Periodico
 Settore Disciplinare:
 Physical, Chemical & Earth Sciences
 Citazioni:
 45
 Recensione:
 Indirizzi per estratti:
 Indirizzo: Stener, M Univ Trieste, Dipartimento Sci Chim, Via L Giorgieri 1, I34127 Trieste, Italy Univ Trieste Via L Giorgieri 1 Trieste Italy I34127 ste, Italy



 Citazione:
 M. Stener et al., "Density functional calculations of valence and core photoionization of C6H6 with an exchangecorrelation potential with the correct asymptotic behaviour", PHYS CHEM P, 3(1), 2001, pp. 1928
Abstract
The cross section and the asymmetry parameter profiles of C6H6 have been calculated for all the oneelectron states, from the outer valence to the core C 1s. The theoretical method is based on the density functional theory, and consists in solving the KohnSham equations for the explicit continuum wavefunction, within a single center basis set of Bsplines functions. The employment of the LB94 exchangecorrelation potential with the correct asymptotic behaviour gives an improvement of the results with respect to previous calculations. High energy features discovered in a recent experiment have been successfully reproduced by the theory. The core cross section is well reproduced by the theory and the observed features are ascribed to shape resonances and an assignment is proposed.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 04/07/20 alle ore 20:47:38