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Issue 14, 2018
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A neural network potential energy surface for the F + CH4 reaction including multiple channels based on coupled cluster theory

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Abstract

We report here a new global and full dimensional potential energy surface (PES) for the F + CH4 reaction. This PES was constructed by using neural networks (NN) fitting to about 99 000 ab initio energies computed at the UCCSD(T)-F12a/aug-cc-pVTZ level of theory, and the correction terms considering the influence of a larger basis set as well as spin–orbit couplings were further implemented with a hierarchial scheme. This PES, covering both the abstraction and substitution channels, has an overall fitting error of 8.24 meV in total, and 4.87 meV for energies within 2.5 eV using a segmented NN fitting method, and is more accurate than the previous PESs.

Graphical abstract: A neural network potential energy surface for the F + CH4 reaction including multiple channels based on coupled cluster theory

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Publication details

The article was received on 14 Dec 2017, accepted on 01 Mar 2018 and first published on 02 Mar 2018


Article type: Paper
DOI: 10.1039/C7CP08365C
Citation: Phys. Chem. Chem. Phys., 2018,20, 9090-9100
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    A neural network potential energy surface for the F + CH4 reaction including multiple channels based on coupled cluster theory

    J. Chen, X. Xu, S. Liu and D. H. Zhang, Phys. Chem. Chem. Phys., 2018, 20, 9090
    DOI: 10.1039/C7CP08365C

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