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Pregled bibliografske jedinice broj: 81529

Proton transfer in malonaldehyde: a model three-dimensional study


Babić, Darko; Bosanac, Slobodan Danko; Došlić, Nađa
Proton transfer in malonaldehyde: a model three-dimensional study // Chemical Physics Letters, 358 (2002), 3-4; 337-343 (međunarodna recenzija, članak, znanstveni)


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Naslov
Proton transfer in malonaldehyde: a model three-dimensional study

Autori
Babić, Darko ; Bosanac, Slobodan Danko ; Došlić, Nađa

Izvornik
Chemical Physics Letters (0009-2614) 358 (2002), 3-4; 337-343

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Direct dynamics calculations. Vibrational-spectra. Tunneling dynamics. Parameters

Sažetak
Proton tunneling in malonaldehyde (MA) is investigated. Three-dimensional potential energy surfaces spanned by the O...H...O fragment of MA were generated based on DFT and reparameterized semiempirical calculations. The energy splitting of 42.3 (15.3) and 24.3 (5.3) cm(-1) at the DFT and semiempirical levels, respectively, find good agreement with the experimental values. The splitting is reduced to 36.4 (12.5) cm(-1) and to 18.6 (2.9) cm(-1) by introducing an effective mass for the heavy atoms, We show that the potential barrier of 4.0 kcal mol(-1) is consistent with the observed H (D) tunneling splitting of 21.6 (2.9) cm(-1).

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Ustanove
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Nađa Došlić (autor)

Avatar Url Slobodan Bosanac (autor)

Citiraj ovu publikaciju

Babić, Darko; Bosanac, Slobodan Danko; Došlić, Nađa
Proton transfer in malonaldehyde: a model three-dimensional study // Chemical Physics Letters, 358 (2002), 3-4; 337-343 (međunarodna recenzija, članak, znanstveni)
Babić, D., Bosanac, S. & Došlić, N. (2002) Proton transfer in malonaldehyde: a model three-dimensional study. Chemical Physics Letters, 358 (3-4), 337-343.
@article{article, year = {2002}, pages = {337-343}, keywords = {Direct dynamics calculations. Vibrational-spectra. Tunneling dynamics. Parameters}, journal = {Chemical Physics Letters}, volume = {358}, number = {3-4}, issn = {0009-2614}, title = {Proton transfer in malonaldehyde: a model three-dimensional study}, keyword = {Direct dynamics calculations. Vibrational-spectra. Tunneling dynamics. Parameters} }

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


Uključenost u ostale bibliografske baze podataka:


  • Chemical Abstracts





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