Vibrational characteristics of the double oxygen bridge in the NaIn(WO4)2 and NaSc(WO4)2 tungstates with wolframite structure
| Autor: | Jerzy Hanuza, J.H. van der Maas, E.T.G. Lutz, Lucyna Macalik, Mirosław Mączka |
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| Rok vydání: | 1999 |
| Předmět: |
Wolframite
Chemistry Phonon Organic Chemistry chemistry.chemical_element engineering.material Molecular physics Potential energy Oxygen Force field (chemistry) Analytical Chemistry Inorganic Chemistry Dipole symbols.namesake Amplitude Computational chemistry engineering symbols Raman spectroscopy Spectroscopy |
| Zdroj: | Journal of Molecular Structure. :85-106 |
| ISSN: | 0022-2860 |
| Popis: | The normal coordinate analysis of the tungsten–oxygen core in NaIn(WO 4 ) 2 and NaSc(WO 4 ) 2 crystals was performed. The Urey–Bradley force field and potential energy distribution (PED) were applied in the internal and external phonon calculations for the W 4 O 22 Na 2 In 2 molecular system. The dynamics of the asymmetric WO 2 W oxygen bridge as well as terminal WO bonds were analyzed and discussed. The vibrational characteristics of the oxygen double bridge bond, i.e. vibration energy, symmetry, force constants, PED, atomic displacements, direction of the transition dipole moments and mean square amplitudes were obtained and discussed. The theoretical considerations were based on the polarized IR and Raman spectra of the materials studied. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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