Lattice-dynamical calculations for tetracene and pentacene |
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Authors: | Giuseppe Filippini Carlo Maria Gramaccioli |
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Affiliation: | Dipartimento di Chimica fisica ed Elettrochimica, Università, Via Golgi 19, I-20133 Milan, Italy;Dipartimento di Scienze delta Terra, Università, via Botticelli 23, I-20133 Milan, Italy |
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Abstract: | Lattice-dynamical, calculations for evidently non-rigid molecules of aromatic hydrocarbons have been carried out on tetracene and pentacene. In these substances, “out-of plane” vibrations mix extensively with lattice vibrations, and significant differences can be noted between results from a “rigid-body” and a “non-rigid” treatment. For tetracene crystals, whose Raman spectral data are given in the literature, the agreement with experiment is satisfactory. This confirms the validity of such procedures for interpreting and/or predicting spectroscopic behaviour, starting from empirical atom—atom potentials and valence force fields. |
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