Pregled bibliografske jedinice broj: 538253
NMR and NQR parameters of ethanol crystal
NMR and NQR parameters of ethanol crystal // Chemical physics letters, 531 (2012), 105-109 doi:10.1016/j.cplett.2012.02.043 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 538253 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
NMR and NQR parameters of ethanol crystal
Autori
Milinković, Mihaela ; Bilalbegović, Goranka
Izvornik
Chemical physics letters (0009-2614) 531
(2012);
105-109
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
ethanol crystal; NMR; NQR; density functional theory; PAW; GIPAW; infrared spectra
Sažetak
Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector augmented wave (GIPAW) models in the periodic plane-wave density functional theory are used. The crystal data from X-ray measurements, as well as the structures where either all atomic, or only hydrogen atom positions are optimized in the density functional theory are analyzed. These structural models are also studied by including the semi-empirical Van der Waals correction to the density functional theory. Infrared spectra of these five crystal models are calculated.
Izvorni jezik
Engleski
Znanstvena područja
Fizika
POVEZANOST RADA
Projekti:
119-1191458-1011 - Elektronska svojstva površina i nanostruktura
Ustanove:
Prirodoslovno-matematički fakultet, Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
