Ab initio study of the EFG at the N sites in imidazole (Articolo in rivista)

Type
Label
  • Ab initio study of the EFG at the N sites in imidazole (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Goncalves, MB; Di Felice, R; Poleshchuk, OK; Petrilli, HM (2008)
    Ab initio study of the EFG at the N sites in imidazole
    in Hyperfine interactions
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Goncalves, MB; Di Felice, R; Poleshchuk, OK; Petrilli, HM (literal)
Pagina inizio
  • 53 (literal)
Pagina fine
  • 58 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 181 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Goncalves, Marcos Brown; Petrilli, H. M.] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil; [Di Felice, R.] Univ Modena & Reggio E, Dip Fis, CNR, INFM,Natl Ctr Nanostruct & Biosyst Surfaces S3, I-41100 Modena, Italy; [Poleshchuk, O. Kh.] Tomsk State Pedag Univ, Tomsk 634041, Russia (literal)
Titolo
  • Ab initio study of the EFG at the N sites in imidazole (literal)
Abstract
  • We study the nuclear quadrupole interaction at the nitrogen sites in the molecular and crystalline phases of the imidazole compound. We use PAW which is a state-of-the-art method to calculate the electronic structure and electric field gradient at the nucleus in the framework of the density functional theory. The quadrupole frequencies at both imino and amino N sites are in excellent agreement with measurements. This is the first time that the electric field gradient at crystalline imidazole is correctly treated by an ab initio theoretical approach. (literal)
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