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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
