Pregled bibliografske jedinice broj: 83300
Nuclear tunneling in malonaldehyde: a model three dimensional study
Nuclear tunneling in malonaldehyde: a model three dimensional study // Math/Chem/Comp '2002.The 17th Dubrovnik international cource & conference on the interfaces among mathematics, chemistry and computer sciences
Dubrovnik, Hrvatska, 2002. (poster, nije recenziran, sažetak, znanstveni)
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Naslov
Nuclear tunneling in malonaldehyde: a model three dimensional study
Autori
Babić, Darko ; Bosanac, Slobodan ; Došlić, Nađa
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Math/Chem/Comp '2002.The 17th Dubrovnik international cource & conference on the interfaces among mathematics, chemistry and computer sciences
/ - , 2002
Skup
Math/Chem/Comp '2002.The 17th Dubrovnik international cource & conference on the interfaces among mathematics, chemistry and computer sciences
Mjesto i datum
Dubrovnik, Hrvatska, 24.06.2002. - 29.06.2002
Vrsta sudjelovanja
Poster
Vrsta recenzije
Nije recenziran
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 experiment values. The splitting is reduced to 36.4 (12.5) 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 observed H (D) tunneling splitting of 21.6 (2.9) cm-1.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
