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Updated: Mar 26, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Quantum state-resolved study of the four-atom reaction OH- (X1sigma+) + D2 (X1sigma(g)+, v = 0) --> HOD (X1A', v') +
Abstract:
The D+ transfer reaction between OH- (X1sigma+) and D2 was studied with crossed molecular beam experiments and quantum chemical calculations at collision energies of 89 and 68 kJ/mol. The D- product ions were observed and measured for the first time in the crossed beam experiments. The center-of-mass (c.m.) flux distributions of the D- product ions exhibit significant asymmetry, and their maxima are close to the velocity and direction of the precursor D2 beam. The data are consistent with a direct mechanism that occurs on a time scale significantly less than a rotational period of the transient complex formed by approaching reactants. The D+ transfer results primarily in the excitation of the H-O-D bending vibrational mode of the molecular product. The experimental observation is in agreement with theoretical results showing that, during the D+ transfer, the H-O-D bond angle changes significantly.
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