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<sub>2</sub>O<sub>4</sub>H<sup>−</sup> + <i>h</i><i>ν</i> → CO<sub>2</sub> + HOCO + e<sup>−</sup>, were theoretically studied using the on-the-fly path-integral and ring-polymer molecular dynamics methods, which can account for nuclear...
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| Autori principali: | , , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
MDPI AG
2021-11-01
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| Serie: | Molecules |
| Soggetti: | |
| Accesso online: | https://www.mdpi.com/1420-3049/26/23/7250 |
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