Modeling IR spectra of uranium monoxide clusters

Autor:	A. I. Komyak, A. P. Zazhogin, M. B. Shundalau, D. S. Umreiko
Rok vydání:	2013
Předmět:	Electron density Infrared Chemistry Inorganic chemistry Infrared spectroscopy chemistry.chemical_element Monoxide Uranium Condensed Matter Physics Oxidation state Cluster (physics) Physical chemistry Density functional theory Spectroscopy
Zdroj:	Journal of Applied Spectroscopy. 80:530-535
ISSN:	1573-8647 0021-9037
Popis:	Structural models were designed and spectral characteristics were computed based on DFT calculations of uranium monoxide clusters (UO)2, (UO)4, (UO)6, and (UO)9. Spectral features that were characteristic of the cluster formation process were identified. The uranium oxidation state was close to 3 in the clusters (UO)2, (UO)4, and (UO)6. The vibrational frequencies decreased monotonically in the sequence (UO)2 → (UO)4 → (UO)6 because of decreasing electron density in each of the UO bonds with the growing complexity of the clusters. The uranium oxidation state was close to 4 in the cluster (UO)9. This led to a strengthening of the bonds and an increase in the frequency of the strongest band in the IR spectrum.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a9c563494612227f25da03b7760c76dd https://doi.org/10.1007/s10812-013-9800-x Zobrazit plný text záznamu Plný text ve formátu PDF