Issue 14, 2018

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

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

Article information

Article type
Paper
Submitted
14 Dec 2017
Accepted
01 Mar 2018
First published
02 Mar 2018

Phys. Chem. Chem. Phys., 2018,20, 9090-9100

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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