Issue 1, 2021

An accurate full-dimensional potential energy surface for the reaction OH + SO → H + SO2

Abstract

In this work, we report a full-dimensional accurate potential energy surface (PES-2020) for the reaction OH + SO → H + SO2, a prototype with deep complexes HOSO and HSO2. About 44 700 points are calculated at the level of UCCSD(T)-F12a/aug-cc-pVTZ and fitted by the permutation invariant polynomial-neural network (PIP-NN) approach. Particular attention is paid to the treatment of the electronic structure calculation so that the UCCSD(T)-F12a/aug-cc-pVTZ method can efficiently provide a reliable description for the ground electronic state of the title reaction. Comprehensive analyses and comparison show that the only available DMBE-PES is significantly different from the new PES-2020. Dynamics simulations on this new PES-2020 show that the reactivity decreases with the increase in collision energy. The isotropic product angular distributions remain within the studied collision energy range, 1–20 kcal mol−1, complying with the deep intermediates involved during the reaction process. The product energy partitioning is also analyzed. This accurate full-dimensional PES-2020 paves the way to fully understand the dynamics of the title reaction.

Graphical abstract: An accurate full-dimensional potential energy surface for the reaction OH + SO → H + SO2

Article information

Article type
Paper
Submitted
03 oct. 2020
Accepted
02 dic. 2020
First published
08 dic. 2020

Phys. Chem. Chem. Phys., 2021,23, 487-497

An accurate full-dimensional potential energy surface for the reaction OH + SO → H + SO2

J. Qin and J. Li, Phys. Chem. Chem. Phys., 2021, 23, 487 DOI: 10.1039/D0CP05206J

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