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Journal of Chemical Physics / Volume 128 / Issue 15 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 128, 154306 (2008); http://dx.doi.org/10.1063/1.2902970 (9 pages)

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

Lukasz Cwiklik1,2, Udo Buck3, Waldemar Kulig4, Piotr Kubisiak4, and Pavel Jungwirth1

1Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, 16610 Prague 6, Czech Republic
2Fritz Haber Institute for Molecular Dynamics, Hebrew University, Jerusalem 91904, Israel
3Max-Planck Institut für Dynamik und Selbstorganisation, Bunsenstr. 10, D-37073 Göttingen, Germany
4K. Guminski Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30060 Krakow, Poland

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(Received 7 January 2008; accepted 5 March 2008; published online 15 April 2008)

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.

© 2008 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODOLOGY
    1. Computational
    2. Experimental
  3. RESULTS
    1. Collision of sodium atom with water cluster
    2. Self-interaction correction
    3. Dynamics of electron delocalization
    4. Vibrational spectrum
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

ab initio calculations, binding energy, infrared spectra, molecular clusters, molecular dynamics method, sodium

PACS

  • 36.40.Jn

    Reactivity of clusters

  • 36.40.Mr

    Spectroscopy and geometrical structure of clusters

  • 31.15.A-

    Ab initio calculations

  • 31.15.xv

    Molecular dynamics and other numerical methods

  • 33.15.Ry

    Ionization potentials, electron affinities, molecular core binding energy

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2902970

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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