A neural network potential energy surface for the NaH2 system and dynamics studies on the H(2S) + NaH(X1Σ+) → Na(2S) + H2(X1Σg+) reaction
Author:
Affiliation:
1. Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education)
2. School of Physics and Optoelectronic Technology
3. Dalian University of Technology
4. Dalian
5. P. R. China
Abstract
A new potential energy surface of the NaH2 system is obtained using the neural network method based on high-level energies.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP02153D
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5. A theoretical ab initio SCF CI investigation of the Na + H2 reaction: The possibility of new photoreactive channels in the 4 eV region
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