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|Title:||Molecular data of mixed metal oxides with importance in nuclear safety|
|Authors:||KOVACS ATTILA; KONINGS Rudy|
|Citation:||JOURNAL OF NUCLEAR MATERIALS vol. 477 p. 134-138|
|Publisher:||ELSEVIER SCIENCE BV|
|Type:||Articles in periodicals and books|
|Abstract:||The gas-phase structural and spectroscopic properties of selected mixed metal oxides (Cs2CrO4, Cs2MnO4, Cs2MoO4, Cs2RuO4, BaMoO4, BaMoO3) have been calculated using Density Functional Theory (DFT). The possible structural isomers have been analyzed and for the found global minima the vibrational (IR, Raman) spectra have been predicted taking into account also anharmonic corrections. The bonding properties have been characterized by means of the Natural Bond Orbital analysis model while the low-lying excited electronic states have been calculated using time-dependent DFT. In order to assess the stability of the target species the dissociation enthalpies have been evaluated.|
|JRC Directorate:||Nuclear Safety and Security|
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