An Ab Initio Neural Network Potential Energy Surface for the Dimer of Formic Acid and Further Quantum Tunneling Dynamics

[Image: see text] We construct a full-dimensional ab initio neural network potential energy surface (PES) for the isomerization system of the formic acid dimer (FAD). This is based upon ab initio calculations using the DLPNO-CCSD(T) approach with the aug-cc-pVTZ basis set, performed at over 14000 sy...

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Detalles Bibliográficos
Autores principales: Li, Fengyi, Yang, Xingyu, Liu, Xiaoxi, Cao, Jianwei, Bian, Wensheng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10193396/
https://www.ncbi.nlm.nih.gov/pubmed/37214673
http://dx.doi.org/10.1021/acsomega.3c02169

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10193396/
https://www.ncbi.nlm.nih.gov/pubmed/37214673
http://dx.doi.org/10.1021/acsomega.3c02169

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