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A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH + D2 → HOD + D

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Abstract

We report an accurate full-dimensional potential energy surface (PES) of the anion–molecule system OH3. The PES was constructed by fitting 55 406 ab inito energies from the CCSD(T)/aug-cc-pVTZ level of theory with the fundamental invariant neural network (FI-NN) approach, resulting in an extremely small fitting error of 0.52 meV. Extensive quasiclassical trajectory (QCT) simulations were carried out on the PES to investigate the proton transfer dynamics (OH + D2 → D + HOD). The product D translational energy distribution and angular distribution were calculated and compared with previous experimental measurements, in which reasonably good agreement has been achieved. The angular distribution at a high collision energy exhibits an exclusively forward scattering peak, indicating the direct stripping mechanism at high energies. With the decrease of the collision energy, the reaction shows a predominantly forward scattering feature, with very small sideways and backward scattering amplitudes, revealing combined mechanisms from direct abstraction with a short reaction time and a complex-forming process with a long reaction time.

Graphical abstract: A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH− + D2 → HOD + D−

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Article information


Submitted
08 Jan 2020
Accepted
18 Mar 2020
First published
25 Mar 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH + D2 → HOD + D

L. Li, B. Fu, X. Yang and D. H. Zhang, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP00107D

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