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Lattice dynamics and thermal crystallographic parameters in phenothiazine (1984)

Criado, A. ; Conde, A. ; Márquez, R.

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

Acta crystallographica 40 (1984), S. 696-701

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ISSN: 1600-5724

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

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: A computer program has been developed to study the lattice dynamics of molecular crystals in the harmonic approximation with the external Born-von Kármán formalism and an atom-atom potential function. Dispersion curves are obtained for monoclinic phenothiazine together with frequency distribution functions and external mode contribution to thermodynamic functions. Lattice dynamical T, L and S rigid-body tensors are obtained and individual thermal tensors are compared with experiment. The disagreement with respect to experimental results is of the same order as the disagreement with a Schomaker-Trueblood fit of experimental data.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0108767384001422

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