Ionization and double ionization of small water clusters

The valence ionization and double ionization spectra of the water molecule, of the water dimer, and the cyclic water clusters ( H 2 O ) 3 and ( H 2 O ) 4 are calculated by ab initio Green's function methods and discussed in some detail. Particular attention is paid to the analysis of the develo...

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Bibliographic Details
Published in:The Journal of chemical physics 2006-11, Vol.125 (20), p.204305-204305-12
Main Authors: Müller, Imke B., Cederbaum, Lorenz S.
Format: Article
Language:English
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Summary:The valence ionization and double ionization spectra of the water molecule, of the water dimer, and the cyclic water clusters ( H 2 O ) 3 and ( H 2 O ) 4 are calculated by ab initio Green's function methods and discussed in some detail. Particular attention is paid to the analysis of the development of the spectra with increasing cluster size. Electronic decay following inner valence ionization is addressed and a crude estimate for the kinetic energy spectrum of the secondary electrons is given for the clusters.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2357921