On-the-Fly Ring-Polymer Molecular Dynamics Calculations of the Dissociative Photodetachment Process of the Oxalate Anion

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...

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Bibliografische gegevens
Hoofdauteurs: Yukinobu Takahashi, Yu Hashimoto, Kohei Saito, Toshiyuki Takayanagi
Formaat: Artikel
Taal:English
Gepubliceerd in: MDPI AG 2021-11-01
Reeks:Molecules
Onderwerpen:
dissociative photodetachment
oxalate anion
reaction dynamics
ring-polymer molecular dynamics
path-integral molecular dynamics
nuclear quantum effect
Online toegang:https://www.mdpi.com/1420-3049/26/23/7250

Internet

https://www.mdpi.com/1420-3049/26/23/7250

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