A neural network potential energy surface for the F + CH4 reaction including multiple channels based on coupled cluster theory. Issue 14 (22nd March 2018)

• Record Type: Journal Article
• Authors: Chen, Jun; Xu, Xin; Liu, Shu; Zhang, Dong H.
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 14(2018)
• Page Start: 9090
• Page End: 9100
• Publication Date: 2018-03-22
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp08365c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We report here a new global and full dimensional potential energy surface (PES) for the F + CH4 reaction. 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.