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A Path Integral Molecular Dynamics Simulation of a Harpoon-Type Redox Reaction in a Helium Nanodroplet

We present path integral molecular dynamics (PIMD) calculations of an electron transfer from a heliophobic Cs<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>2</mn></msub></semantics></math></inline-formula> dimer in its (<inline-for...

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Hoofdauteurs: Alvaro Castillo-García, Andreas W. Hauser, María Pilar de Lara-Castells, Pablo Villarreal
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: MDPI AG 2021-09-01
Reeks:Molecules
Onderwerpen:
helium nanodroplets
path integral molecular dynamics simulations
redox reaction
charge transfer process
superfluid helium
ab initio calculations
Online toegang:https://www.mdpi.com/1420-3049/26/19/5783
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