A sodium atom in a large water cluster: Electron delocalization and infrared spectra
- 15 April 2008
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 128 (15) , 154306
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.Keywords
This publication has 47 references indexed in Scilit:
- Elusive structure of HCl monohydrateThe Journal of Chemical Physics, 2007
- Vibrational predissociation spectroscopy of the (H2O)6–21− clusters in the OH stretching region: Evolution of the excess electron-binding signature into the intermediate cluster size regimeThe Journal of Chemical Physics, 2005
- Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approachComputer Physics Communications, 2005
- Observation of Large Water-Cluster Anions with Surface-Bound Excess ElectronsScience, 2005
- Ammonia cluster anions and their relationship to ammoniated (solvated) electrons: The photoelectron spectra of (NH3)n=41–1100−The Journal of Chemical Physics, 2002
- Isomerization and Melting-Like Transition of Size-Selected Water NonamersThe Journal of Physical Chemistry A, 2001
- Solvation and Ionization near a Dielectric SurfaceThe Journal of Physical Chemistry, 1994
- Solvation and ionisation of alkali metals in liquid ammonia: a path integral Monte Carlo studyJournal of Physics: Condensed Matter, 1990
- Free sodium-water clusters: photoionisation studies in a pulsed molecular beam sourceThe European Physical Journal D, 1988
- Electron-Ion Interactions and Ionization in a Polar SolventPhysical Review Letters, 1986