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The structure of C2H4 clusters from theoretical interaction potentials and vibrational predissociation data

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

Optimized geometries and binding energies are calculated for ethene (ethylene) dimers, trimers, and tetramers based on a pairwise additive dimer potential. From these results intermolecular frequencies and relative abundancies (catchment areas) of the different isomers are obtained and compared with the results of accurate measurements of the photodissociation upon absorption of one photon of a CO2 laser in the region of thev 7 monomer absorption band at 949 cm−1. The clusters are size selected in a scattering experiment and show for a cluster size fromn=2 ton=6 a frequency maximum shifted by 3 cm−1 to the blue compared with the monomer. The result is explained by the predominance of chains and chain-like structures of the clusters in the photodissociation process. The chains consist of cross-like dimer sub-units.

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Author notes

  1. S. Brode

    Present address: BASF Aktiengesellschaft, Zentralbereich Informatik, D-6700, Ludwigshafen, Federal Republic of Germany

  2. M. DeKieviet

    Present address: Department of Chemistry, Princeton University, 08544, Princeton, NJ, USA

  3. Ch. Lauenstein

    Present address: Joint Institute for Laboratory Astrophysics, University of Colorado, 80309, Boulder, CO, USA

Authors and Affiliations

  1. Institut für Physikalische Chemie und Elektrochemie, Lehrstuhl für Theoretische Chemie, Universität Karlsruhe, Kaiserstraße 12, D-7500, Karlsruhe, Federal Republic of Germany

    R. Ahlrichs & S. Brode

  2. Max-Planck-Institut für Strömungsforschung, Bunsenstraße 10, D-3400, Göttingen, Federal Republic of Germany

    U. Buck, M. DeKieviet, Ch. Lauenstein, A. Rudolph & B. Schmidt

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  1. R. Ahlrichs
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  2. S. Brode
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  4. M. DeKieviet
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  5. Ch. Lauenstein
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  6. A. Rudolph
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  7. B. Schmidt
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Ahlrichs, R., Brode, S., Buck, U. et al. The structure of C2H4 clusters from theoretical interaction potentials and vibrational predissociation data. Z Phys D - Atoms, Molecules and Clusters 15, 341–351 (1990). https://doi.org/10.1007/BF01437178

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  • DOI: https://doi.org/10.1007/BF01437178

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