A sodium atom in a large water cluster: Electron delocalization and infrared spectra

Lukasz Cwiklik, Udo Buck, Waldemar Kulig, Piotr Kubisiak, Pavel Jungwirth
2008 Journal of Chemical Physics  
Ab initio molecular dynamics simulations modeling low energy collisions of a sodium atom with a cluster with more than thirty water molecules are presented. We follow the dynamics of the atom-cluster interaction and the delocalization of the valence electron of sodium together with 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 obtained both computationally and experimentally, with good agreement between the two approaches.
doi:10.1063/1.2902970 pmid:18433208 fatcat:ngvvfu2wnvb6nbq6zewuuwqxxm