Article
Lattice Dynamics and Thermal Crystallographic Parameters in Phenothiazine
Author/s | Criado Vega, Alberto
Conde Amiano, Alejandro Márquez Delgado, Rafael |
Department | Universidad de Sevilla. Departamento de Física de la Materia Condensada |
Publication Date | 1984 |
Deposit Date | 2017-12-14 |
Published in |
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Abstract | A computer program has been developed to study
the lattice dynamics of molecular crystals in the harmonic
approximation with the external Born-yon
KS.rm~n formalism and an atom-atom potential function.
Dispersion curves ... A computer program has been developed to study the lattice dynamics of molecular crystals in the harmonic approximation with the external Born-yon KS.rm~n 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. |
Citation | Criado Vega, A., Conde Amiano, A. y Márquez, R. (1984). Lattice Dynamics and Thermal Crystallographic Parameters in Phenothiazine. Acta crystallographica. Section A, 40 (NOV), 696-701. |
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