期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 23, 期 1, 页码 487-497出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp05206j
关键词
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资金
- National Natural Science Foundation of China [21973009]
- Chongqing Municipal Natural Science Foundation [cstc2019jcyj-msxmX0087]
In this work, a full-dimensional accurate potential energy surface (PES-2020) for the reaction OH + SO -> H + SO2 is reported, calculated at the level of UCCSD(T)-F12a/aug-cc-pVTZ and fitted by the PIP-NN approach. Dynamics simulations on the new PES-2020 show a decrease in reactivity with increasing collision energy.
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.
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