Ab Initio Molecular Orbital Calculations on the Boson Peak Frequencies of Molecular Glasses

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Ab initio molecular orbital calculations were carried out to investigate the low-frequency Raman scattering peak (or the boson peak) in a van der Waals molecular glass, 1-butene, by using the clusters modeling their medium-range structures. An important contribution to the boson peak was found to result from the harmonic collective vibrations localized in the medium-range ordering region in the glass.