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Lattice Dynamics and Thermal Crystallographic Parameters in Phenothiazine

Opened Access Lattice Dynamics and Thermal Crystallographic Parameters in Phenothiazine

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Autor: Criado Vega, Alberto
Conde Amiano, Alejandro
Márquez Delgado, Rafael
Departamento: Universidad de Sevilla. Departamento de Física de la Materia Condensada
Fecha: 1984
Publicado en: Acta crystallographica. Section A, 40 (NOV), 696-701.
Tipo de documento: Artículo
Resumen: 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.
Cita: 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.
Tamaño: 676.8Kb
Formato: PDF

URI: http://hdl.handle.net/11441/67629

DOI: 10.1107/S0108767384001422

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