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Pregled bibliografske jedinice broj: 121543

On the Atomic Additivity of the Zero Point Vibrational Energy in Molecules


Barić, Danijela; Maksić, Zvonimir B.; Vianello, Robert
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



POVEZANOST RADA


Projekt / tema
0098058

Ustanove
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Zvonimir Maksić (autor)

Avatar Url Danijela Barić (autor)

Avatar Url Robert Vianello (autor)

Citiraj ovu publikaciju

Barić, Danijela; Maksić, Zvonimir B.; Vianello, Robert
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)
Barić, D., Maksić, Z. & Vianello, R. (2004) On the Atomic Additivity of the Zero Point Vibrational Energy in Molecules. Journal of molecular structure. Theochem, 1-3 (672), 201-207.
@article{article, year = {2004}, pages = {201-207}, keywords = {vibrational energy, organic superbases, conjugate acids, independent atom model}, journal = {Journal of molecular structure. Theochem}, volume = {1-3}, number = {672}, issn = {0166-1280}, title = {On the Atomic Additivity of the Zero Point Vibrational Energy in Molecules}, keyword = {vibrational energy, organic superbases, conjugate acids, independent atom model} }

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