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Issue 27, 2017
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Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction

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Abstract

For the symmetric reaction OH + H2O → H2O + OH, ∼48 000 data points are sampled and calculated at the level of the explicitly correlated unrestricted coupled cluster method with single, double, and perturbative triple excitations with the augmented correlation-consistent polarized triple zeta basis set (CCSD(T)-F12a/AVTZ). The data set is then employed to fit the full dimensional accurate potential energy surface (PES) by using the permutation invariant polynomial-neural network (PIP-NN) method, resulting in a total root mean square error (RMSE) of 0.12 kcal mol−1. The quasi-classical trajectory (QCT) method is used to study its reaction dynamics. It has been found that the integral cross section (ICS) is increased gradually as a function of the collision energy ranging from 8 to 30 kcal mol−1 with a threshold around 8 kcal mol−1. At a collision energy of 20 kcal mol−1, detailed dynamics show that the OH product is a spectator and the differential cross section (DCS) is dominated by backward scattering with considerable contributions from sideway scattering, consistent with the direct rebound and stripping mechanisms.

Graphical abstract: Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction

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Publication details

The article was received on 23 Apr 2017, accepted on 06 Jun 2017 and first published on 07 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02656K
Citation: Phys. Chem. Chem. Phys., 2017,19, 17718-17725
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    Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction

    M. Bai, D. Lu and J. Li, Phys. Chem. Chem. Phys., 2017, 19, 17718
    DOI: 10.1039/C7CP02656K

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