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A seven-dimensional quantum dynamics study of the dissociative chemisorption of H(2)O on Cu(111): effects of azimuthal angles and azimuthal angle-averaging
We report the first seven-dimensional quantum dynamics study for the dissociative chemisorption of H(2)O on Cu(111) using the time-dependent wave-packet approach, based on an accurate nine-dimensional potential energy surface (PES), which is newly developed by neural network fitting to ∼80 000 densi...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5965058/ https://www.ncbi.nlm.nih.gov/pubmed/29899905 http://dx.doi.org/10.1039/c5sc03689e |