Frequency shifts in infrared spectra of ethylene clusters

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Abstract
Based on structure calculations of small ethylene (C2H4)n clusters published previously [R. Alrichs 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 (ringlike or chainlike) of the ethylene complexes.