Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
93 (1990), S. 5685-5692
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459562
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