Journal Title
Title of Journal: Z Phys D Atoms Molecules and Clusters
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Abbravation: Zeitschrift für Physik D Atoms, Molecules and Clusters
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Publisher
Springer-Verlag
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Authors: E Buonomo MP de LaraCastells FA Gianturco
Publish Date: 2014/03/29
Volume: 41, Issue: 3, Pages: 211-217
Abstract
The full potential energy surface PES for the collinear Ar 4 + cluster as a function of the three internuclear distances is computed at the postHartreeFock level using Density Functional Theory DFT methods to treat dynamic correlation effects The behaviour of the overall configuration energy minima as the central Ar 2 + bond stretches is analysed as a function of the fragmentation coordinates of the wing atoms The coupling between the stretching coordinate and the fragmentation coordinates is also analysed over the whole PES The calculations suggest that large vibrational energy content in the core dimer ion causes localization of the coupling with either wing atoms which could in turn favour energetically the sequential fragmentation while Ar 4 + with a vibrationally cold core markedly lowers any energy barrier to fragment in a concerted fashion Such suggestions provide further useful information for what has been found in some of the experimental studies on this ionic system and on larger ionized argon clusters and underline the possible role which the internal vibrational energy content of the ionic cluster can play in the fragmentation
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