Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD(3) + Cu(111)

[Image: see text] An accurate description of reactive scattering of molecules on metal surfaces often requires the modeling of energy transfer between the molecule and the surface phonons. Although ab initio molecular dynamics (AIMD) can describe this energy transfer, AIMD is at present untractable...

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Detalles Bibliográficos
Autores principales: Gerrits, N., Shakouri, Khosrow, Behler, Jörg, Kroes, Geert-Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6477808/
https://www.ncbi.nlm.nih.gov/pubmed/30922058
http://dx.doi.org/10.1021/acs.jpclett.9b00560

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6477808/
https://www.ncbi.nlm.nih.gov/pubmed/30922058
http://dx.doi.org/10.1021/acs.jpclett.9b00560

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