Electronic Resource
[S.l.]
:
International Union of Crystallography (IUCr)
Acta crystallographica
40 (1984), S. 696-701
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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