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