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The influence of Coulombic interactions on thermal parameters for naphthalene and anthracene: a lattice-dynamical approach (1989)

Criado, A.

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 45 (1989), S. 409-415

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: A lattice-dynamical calculation of thermal parameters is performed for naphthalene and anthracene in the external Born-von Karman formalism using 6-exp potential functions and electrostatic interactions in the form of an atomic point-charge model. Phonon dispersion curves and density-of-states functions are calculated with and without charges. In general, the effect of the Coulombic forces is small and sensibly affects optical branches linked to the Bu mode in both compounds, improving the agreement with the experimental data. The effect on thermal parameters is roughly opposite to that of molecular non-rigidity.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0108767389001042

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