Bidimensional tunneling dynamics of malonaldehyde and hydrogenoxalate anion. A comparative study

Enric Bosch, Miquel Moreno, José M. Lluch, Juan Bertrán

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78 Citations (Scopus)

Abstract

One-dimensional and bidimensional tunneling splittings have been calculated in malonaldehyde (MA) and hydrogenoxalate anion (HX) systems. Two different monodimensional paths have been considered; the intrinsic reaction path (IRP) and the linear reaction path (LRP). A bidimensional model that includes the coupling between the proton transfer motion and the vibration of the heavy atoms is then used. We find that with the bidimensional model the splittings are 2 orders of magnitude greater than the monodimensional ones, and close to the previous experimental and theoretical values for the MA when zero point energy is introduced. At all levels of calculation we obtain that the splitting is greater in the MA than in the HX. This fact is attributed to the different size of the rings through which the proton transfer occurs. © 1990 American Institute of Physics.
Original languageEnglish
Pages (from-to)5685-5691
JournalThe Journal of Chemical Physics
Volume93
Issue number8
DOIs
Publication statusPublished - 1 Jan 1990

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