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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...
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| 發表在: | Chem Sci |
|---|---|
| Main Authors: | , , , , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
Royal Society of Chemistry
2016
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| 主題: | |
| 在線閱讀: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5965058/ https://ncbi.nlm.nih.gov/pubmed/29899905 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c5sc03689e |
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