Pregled bibliografske jedinice broj: 121543
On the Atomic Additivity of the Zero Point Vibrational Energy in Molecules
On the Atomic Additivity of the Zero Point Vibrational Energy in Molecules // Journal of molecular structure. Theochem, 1-3 (2004), 672; 201-207 (međunarodna recenzija, članak, znanstveni)
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Naslov
On the Atomic Additivity of the Zero Point Vibrational Energy in Molecules
Autori
Barić, Danijela ; Maksić, Zvonimir B. ; Vianello, Robert
Izvornik
Journal of molecular structure. Theochem (0166-1280) 1-3
(2004), 672;
201-207
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
vibrational energy; organic superbases; conjugate acids; independent atom model
Sažetak
A simple polarized independent atom model (PIAM) is used in considering the zero point vibrational energy (ZPVE) in molecules. The PIAM involves neutral polarized atoms in their canonical hybridization states placed at the equilibrium positions. It is shown that for each atom it is possible to find an average vibrational energy, which summed over all atoms in a molecule, gives ZPVE to a very good accuracy in a large variety of small and medium size compounds. However, the additivity formula fails in large molecules yielding too low values. The reasons for this inadequacy are briefly discussed.
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
