Mechanistic aspects of the reaction of uranium atom with H2O in the gas phase

作者：Li Peng; Niu Wenxia; Gao Tao^*

来源：Journal of Radioanalytical and Nuclear Chemistry, 2015, 304(2): 489-499.

DOI：10.1007/s10967-014-3860-0

• Uranium
• Hydrolysis reaction
• Reaction mechanisms
• Topological analyses
• Density functional calculations

The gas phase reaction of U atom with water molecule was investigated by means of the density functional theory calculations. Taking different possible spin states into account, a close description of the reaction mechanisms is presented. The nature of the chemical bonding evolution was investigated using diverse topological analyses including electron localization function and atoms in molecules.

• 出版日期2015-5