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Proton transfer in malonaldehyde: a model three-dimensional study (CROSBI ID 94504)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

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-x

Podaci o odgovornosti

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

engleski

Proton transfer in malonaldehyde: a model three-dimensional study

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).

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

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Podaci o izdanju

358 (3-4)

2002.

337-343-x

objavljeno

0009-2614

Povezanost rada

Fizika, Kemija

Indeksiranost