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CO Inversion on a NaCl(100) Surface: A Multireference Quantum Embedding Study
[Image: see text] We develop a multireference quantum embedding model to investigate a recent experimental observation of the isomerization of vibrationally excited CO molecules on a NaCl(100) surface [Science2020, 367, 175–178]. To explore this mechanism, we built a reduced potential energy surface...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9986868/ https://www.ncbi.nlm.nih.gov/pubmed/36799901 http://dx.doi.org/10.1021/acs.jpca.2c05844 |