A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy

Depleted uranium hexafluoride (UF 6 ), a stockpiled byproduct of the nuclear fuel cycle, reacts readily with atmospheric humidity, but the mechanism is poorly understood. We compare several potential initiation steps at a consistent level of theory, generating underlying structures and vibrational m...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-04, Vol.24 (16), p.9634-9647
Hauptverfasser:	Lutz, Jesse J, Byrd, Jason N, Lotrich, Victor F, Jensen, Daniel S, Zádor, Judit, Hubbard, Joshua A
Format:	Artikel
Sprache:	eng
Schlagworte:	Anharmonicity Density functional theory Exothermic reactions Hydrolysis Infrared spectroscopy INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Nuclear fuel cycle Quality assessment Spectrum analysis Uranium Uranium hexafluoride Vibration mode
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