Pregled bibliografske jedinice broj: 246931
Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides
Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides // PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7 (2005), 1; 3123-3125 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 246931 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides
Autori
Hrenar, Tomica ; Werner, Hans-Joachim ; Rauhut, Guntram ;
Izvornik
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (1463-9076) 7
(2005), 1;
3123-3125
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
VCI; alkaline earth metal hydrides; potential energy surfaces
Sažetak
The fundamental modes of the alkaline earth metal hydrides (BeH2, MgH2, CaH2) and their dimers, HX(H)2XH, have been studied by vibrational configuration-interaction calculations based on very accurate potential energy surfaces. Comparison with experimental data obtained from matrix isolation and gas phase measurements is provided and the agreement was found to be excellent for the monomers but poor for the dimers. In addition, many fundamental bands are predicted which have not yet been detected experimentally.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
0119641
Ustanove:
Prirodoslovno-matematički fakultet, Zagreb
Profili:
Tomica Hrenar
(autor)
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
- MEDLINE
