Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation (Articolo in rivista) (literal)

Anno

• 2009-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1063/1.3204938 (literal)

Alternative label

• Palummo, Maurizia (1,2); HOGAN, CONOR (1,2,3); Sottile, Francesco (1,4); Bagalá, Paolo (2); Rubio, Angel (5) (2009)
  Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation
  in The Journal of chemical physics
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Palummo, Maurizia (1,2); HOGAN, CONOR (1,2,3); Sottile, Francesco (1,4); Bagalá, Paolo (2); Rubio, Angel (5) (literal)

Pagina inizio

• 084102 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni

• Journal of Chemical Physics Top 20 Most Downloaded Articles in September 2009 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 131 (literal)

Rivista

• ?The ?Journal of chemical physics (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 7 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 8 (literal)

Note

• PubMe (literal)
• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• (1) European Theoretical Spectroscopy Facility (ETSF); (2) Department of Physics - University of Rome Tor Vergata; (3) CNR-INFM-SMC - University of Rome Tor Vergata; (4) Laboratoire des Solides Irradies - Ecole Polytechnique; CNRS, France; (5) Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Spain, DIPC, Tolosa, Spain and Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany (2) - (literal)

Titolo

• Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation (literal)

Abstract

• We present a theoretical investigation of electronic and optical properties of free-base porphyrins based on density functional theory and many-body perturbation theory. The electronic levels of free-base porphine (H(2)P) and its phenyl derivative, free-base tetraphenylporphyrin (H(2)TPP) are calculated using the ab initio GW approximation for the self-energy. The approach is found to yield results that compare favorably with the available photoemission spectra. The excitonic nature of the optical peaks is revealed by solving the Bethe-Salpeter equation, which provides an accurate description of the experimental absorption spectra. The lowest triplet transition energies are in good agreement with the measured values. (literal)

Prodotto di

• Approccio teorico-computazionale per lo studio delle proprietà spettroscopiche di molecole, aggregati e materiali. (MD.P01.026.007) (Modulo)

Autore CNR

• CONOR DAVID HOGAN (Persona)

Insieme di parole chiave

• Keywords of "Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• CONOR DAVID HOGAN (Persona)

Prodotto

• Approccio teorico-computazionale per lo studio delle proprietà spettroscopiche di molecole, aggregati e materiali. (MD.P01.026.007) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• ?The ?Journal of chemical physics (Rivista)

Insieme di parole chiave di

• Keywords of "Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation" (Insieme di parole chiave)