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On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion
The dissociative photodetachment dynamics of the oxalate anion, C(2)O(4)H(−) + hν → CO(2) + HOCO + e(−), were theoretically studied using the on-the-fly path-integral and ring-polymer molecular dynamics methods, which can account for nuclear quantum effects at the density-functional theory level in...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8658898/ https://www.ncbi.nlm.nih.gov/pubmed/34885831 http://dx.doi.org/10.3390/molecules26237250 |