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Lattice-dynamical calculations for tetracene and pentacene

โœ Scribed by Giuseppe Filippini; Carlo Maria Gramaccioli

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
419 KB
Volume
104
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Lattice+dynamical calculations for evidently non-rigid molecules of aromatic hydrocarbons have been carried out on tetracene and pentacene. In these substances, "out-of-pf;ute" vibrations niix extensively with lattice vt%rations, and signif& cant differences can be noted between results from a Xgid-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 confkms the vdidity of such procedures for interpreting and/or predicting spectroscopic behaviour, starting from empirical atom-atom potentials and valence force fields.

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