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

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• 作者：Peng Li (1)
  Wenxia Niu (2)
  Tao Gao (1)
  
  1. Institute of Atomic and Molecular Physics ; Sichuan University ; Chengdu ; 610065 ; China
  2. College of Physical Science and Technology ; Sichuan University ; Chengdu ; 610065 ; China
  
• 关键词：Uranium ; Hydrolysis reaction ; Reaction mechanisms ; Topological analyses ; Density functional calculations
• 刊名：Journal of Radioanalytical and Nuclear Chemistry
• 出版年：2015
• 出版时间：May 2015
• 年：2015
• 卷：304
• 期：2
• 页码：489-499
• 全文大小：1,930 KB
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Nuclear Chemistry
  Physical Chemistry
  Nuclear Physics, Heavy Ions and Hadrons
  Diagnostic Radiology
  Inorganic Chemistry
  
• 出版者：Akad茅miai Kiad贸, co-published with Springer Science+Business Media B.V., Formerly Kluwer Academic
• ISSN：1588-2780

文摘

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.