Book of Abstracts Book of Abstracts - Universität Konstanz

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Charge and Energy Transfer Processes Induced by Core Ionization of
Anion-Molecule Microsolvated Clusters
144
Nikolai V. Kryzhevoi, Lorenz S. Cederbaum
Theoretical Chemistry, Institute of Physical Chemistry, Heidelberg University,
Im Neuenheimer Feld 229, 69120 Heidelberg, Germany
Cluster physics pertains to exploration of various active topics of chemical science.
Solvation is among them. Studying microsolvated clusters provides an opportunity to gain
insight into the solvation phenomenon at the microscopic level. Anion-molecule microsolvated
clusters are of wide interest due to their unique properties. As well as being a subject of diverse
experimental studies, small clusters are also amenable to accurate theoretical treatments from
first principles. The first core level ab initio investigation of selected clusters of this type are
reported here. The localized character of core electrons allows one to probe local properties of
selected units of clusters providing information on the chemical state and interactions of each
unit with its local environment. Ionization of molecular core levels in anion-molecule clusters
induces, besides local excitations in the molecule itself, a variety of charge and energy transfer
processes which are nonlocal in nature. Low-lying satellites appearing in core level spectra due
to these nonlocal processes are apparently not present in spectra of free molecules and are a
peculiarity of clusters only. Energies and intensities of these satellites are found to strongly
depend on the chemical type of the anion as well as on the type of the ionized solvent molecule.
It is shown that valuable information on properties of anion-molecule clusters and their
monomers like the strength of anion-molecule interaction and the geometry of the clusters can
be obtain by studying charge and energy transfer satellites in core level spectra of clusters.