Vibron band structure in chlorinated benzene crystals : lattice dynamics calculations and Raman spectra of 1,2,4,5-tetrachlorobenzene
| Autor: | A. Van Der Avoird, J Jeroen Schmidt, T. H. M. Van Den Berg, A. P. J. M. Jongenelis, Apj Tonek Jansen |
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| Přispěvatelé: | Inorganic Materials & Catalysis |
| Jazyk: | angličtina |
| Rok vydání: | 1988 |
| Předmět: |
Condensed matter physics
Chemistry Phonon Energy level splitting General Physics and Astronomy ComputingMilieux_LEGALASPECTSOFCOMPUTING Molecular physics Crystal symbols.namesake Dispersion (optics) Physics::Atomic and Molecular Clusters symbols Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Electronic band structure Raman spectroscopy Rotational–vibrational coupling GeneralLiterature_REFERENCE(e.g. dictionaries encyclopedias glossaries) |
| Zdroj: | Journal of Chemical Physics, 89(7), 4023-4034. American Chemical Society Journal of Chemical Physics, 89, 4023-4034 Journal of Chemical Physics, 89, 7, pp. 4023-4034 |
| ISSN: | 0021-9606 |
| Popis: | From a combined theoretical and experimental study of 1,2,4,5‐tetrachlorobenzene (TCB) we conclude that this crystal shows many interesting effects. In agreement with earlier optical measurements, which probe the complete vibron band structure of TCB, we calculate that several of the vibron modes have the dispersion of a one‐dimensional crystal with stacks of molecules along the a axis. The inclusion of fractional atomic charges in the atom–atom potential used in the calculations is absolutely necessary to obtain the correct vibron bandwidths. Also the sign of the vibrational coupling matrix elements, which is given correctly by the calculations, is determined by these charges. For other properties, such as the crystal stability, the phonon frequencies, the site splitting in the vibron bands, and also the dispersion of the lower frequency vibrations, the interactions between the ‘‘one‐dimensional’’ stacks are essential, however. The calculations predict further, in qualitative agreement with the Raman spe... |
| Databáze: | OpenAIRE |
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