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As the MRO in glycerol, much larger structures such as the cyclic tetramer and pentamer are also probable, but in this work we concentrated on the vibrational properties of the cyclic trimer. Even if such larger structures are present in real liquids, our general observations and conclusions should remain valid.
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9444282916
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note
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3 symmetry.
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26
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9444253796
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-1 (10)]. This is not surprising because the number of intermolecular hydrogen bonds in the glycerol trimer is six, whereas that in the methanol trimer is three.
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The structures and energies of molecular oligomers abstracted from their crystal structures are, in general, not expected to be optimum for the isolated oligomers [see, for example, D. E. Williams and Y. Xiao, Acta Crystallogr. A49, 1 (1993)].
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note
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We thank the Supercomputer Laboratory, Institute for Chemical Research, Kyoto University, for providing the computer time and for permission to use the Cray Y-MP2E/264 supercomputer.
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