Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory (Articolo in rivista)

Type

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

Label

• Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• Toffoli, D; Stener, M; Decleva, P (2006)
  Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory
  in Physical review. A
  (literal)

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

• Toffoli, D; Stener, M; Decleva, P (literal)

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

• 73 (literal)

Rivista

• Physical review. A (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• Univ Trieste, Dipartimento Sci Chim, I-34127 Trieste, Italy; INFM, DEMOCRITOS, Natl Simulat Ctr, Trieste, Italy; INSTM, Consorzio Interuniv Nazl Sci & Tecnol Mat, Unita Trieste, Trieste, Italy (literal)

Titolo

• Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory (literal)

Abstract

• Photoionization cross sections and angular distributions of silicon tetrafluoride have been calculated in the framework of the time-dependent density-functional theory approach. Both valence and inner shell ionizations have been considered in an extended photon energy range. Calculations have been carried out by using two different exchange-correlation (xc) potentials characterized by the correct asymptotic behavior. Theoretical results obtained with both the van Leeuwen-Baerends and statistical average of orbital potentials (SAOP) xc potentials are compared with photoabsorption, photoionization, and electron-scattering experiments as well as with previous theoretical calculations. It is suggested that even if both xc potentials provide a reasonably good description of the photoionization dynamics, correlation effects are phenomenologically better accounted for by the SAOP xc potential. Overall, the good accuracy attained with the linear combination of atomic orbitals-time dependent density-functional theory method in reproducing the experimental findings for SiF4 makes it a promising and powerful method for the characterization of the photoionization dynamics from medium and large-size molecules. (literal)

Prodotto di

• Modelizzazione molecolare di sistemi biologici (MD.P06.026.001) (Modulo)
• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Autore CNR

• MAURO STENER (Persona)

Insieme di parole chiave

• Keywords of "Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• MAURO STENER (Persona)

Prodotto

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)
• Modelizzazione molecolare di sistemi biologici (MD.P06.026.001) (Modulo)

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

• Physical review. A (Rivista)

Insieme di parole chiave di

• Keywords of "Photoabsorption and photoionization dynamics study of silicon tetrafluoride in the framework of time-dependent density-functional theory" (Insieme di parole chiave)