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

Literature Information

Publication Date 2018-03-02
DOI 10.1039/C7CP08365C
Impact Factor 3.676
Authors

Xin Xu, Shu Liu, Dong H. Zhang


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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