Pregled bibliografske jedinice broj: 238518
Anharmonic vibrational spectra of acetylacetone
Anharmonic vibrational spectra of acetylacetone // International journal of quantum chemistry, 106 (2006), 1367-1374 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 238518 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Anharmonic vibrational spectra of acetylacetone
Autori
Matanović, Ivana ; Došlić, Nadja
Izvornik
International journal of quantum chemistry (0020-7608) 106
(2006);
1367-1374
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
density functional computation; harmonic approximation; anharmonic corrections
Sažetak
Spectroscopical proprieties of two energetically close conformers of acetylacetone have been investigated by using density functional methods. The calculated anharmonic frequencies are in very satisfactory agreement with experimental data. The low height of the conversion barrier explains why the signature of both conformers can be found in the vibrational spectrum.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
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
