Repository: Freie Universität Berlin, Math Department

Frequency Shifts in Infrared Spectra of Ethylene Clusters

Buck, U. and Schmidt, B. (1994) Frequency Shifts in Infrared Spectra of Ethylene Clusters. J. Chem. Phys., 101 (7). pp. 6365-6366.


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Based on structure calculations of small ethene (C2H4) clusters published previously [R. Ahlrichs et al., Z. Phys. D. 15, 341, 1990], shifts and splittings of the fundamental excitation frequency of the ν7 mode are calculated for the dimer, trimer and tetramer. Using a first order perturbation approach, we find blue shifts in the order of 1-3 cm-1 which compare well with experimental findings. It is shown that the shifts are approximately independent of the cluster size and of the isomeric structure (ring-like or chainlike) of the ethene complexes.

Item Type:Article
Subjects:Physical Sciences > Physics > Mathematical & Theoretical Physics > Computational Physics
Physical Sciences > Chemistry > Physical Chemistry
Physical Sciences > Physics > Chemical Physics
ID Code:868
Deposited By: Burkhard Schmidt
Deposited On:18 Mar 2010 07:28
Last Modified:03 Mar 2017 14:40

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