AI Article Synopsis
- The study involves ab initio molecular dynamics simulations to analyze low-energy collisions between a sodium atom and a cluster of over 30 water molecules.
- As the sodium atom interacts with the water cluster, the dynamics of how its valence electron behaves and the changes in electron binding energy are tracked.
- Both computational and experimental infrared (IR) spectra of the sodium-water cluster are obtained, showing strong agreement between the two methods.
Article Abstract
Ab initio molecular dynamics simulations modeling low-energy collisions of a sodium atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the atom-cluster interaction and the delocalization of the valence electron of sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent sodium cation and the water cluster. IR spectra of the sodium-water cluster are both computationally and experimentally obtained, with a good agreement between the two approaches.
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| http://dx.doi.org/10.1063/1.2902970 | DOI Listing |
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