Structure and dynamics of cationic van-der-Waals clusters |
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Authors: | T Ritschel P J Kuntz L Zülicke |
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Institution: | (1) Universität Potsdam, Institut für Chemie, Karl-Liebknecht-Straße 24-25, 14476 Golm, Germany;(2) Hahn-Meitner-Institut, Abteilung SF5, Glienicker Straße 100, 14109 Berlin, Germany |
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Abstract: | The geometric structure and bonding properties of medium-sized ArnH+
clusters (n = 2–35), in which a proton is wrapped up in a number of Ar
atoms, are investigated by applying a diatomics-in-molecules (DIM) model
with ab-initio input data generated by means of multi-reference
configuration-interaction (MRCI) computations. For the smaller complexes,
n = 2–7, cross-checking calculations employing the coupled-cluster approach
(CCSD) with the same one-electron atomic basis set as for the input data
calculations (aug-cc-pVTZ from Dunning), show good agreement thus justifying
the extension of the DIM study to larger n.
Local minima of the multi-dimensional potential-energy surfaces (PES) are
determined by combining a Monte-Carlo sampling followed, for each generated
point, by a steepest-descent optimization procedure. For the electronic
ground state of the ArnH+ clusters, the global minimum (corresponding
to the most stable structure of the cluster) as well as secondary minima are
found and analyzed. The structural and energetic data obtained reveal the
building-up regularities for the most stable structures and make it possible
to formulate a simple increment scheme. The low-lying excited states are
also calculated by the DIM approach; they all turn out to be globally
repulsive. |
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Keywords: | |
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