Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (12): 2460.

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Density Functiond Theory Study on Decomposition Reaction of Organic Uranyl Acetate in Gas Phase

YU Li-An, HU Bin, LUO Ming-Biao*, ZHANG Xie, CHEN Huan-Wen   

  1. Applied Chemistry Department, East China Institute of Technology, Fuzhou 344000, China
  • Received:2009-01-30 Online:2009-12-10 Published:2009-12-10
  • Contact: LUO Ming-Biao. E-mail: mbluo@126.com
  • Supported by:

    国防基础科研基金项目(批准号: A3420060146)和东华理工大学研究生创新基金(批准号: DYCA09001)资助.

Abstract:

A quantum chemical model was established for theoretical studies by employing the widely used density functional theory(DFT), the selected hybrid functional TPSSh in combination with TZVP basis set and an effective core potential(ECP) for uranium atom. As a test calculation, the structure of a complex UO2(CO3)34- was optimized with the above-mentioned TPSSh/TZVP(ECP) method, it was found that the calculated results(bond distances) are in good agreement with the experimental data. Then, we investigated the decomposition reaction of the anion UO2(CH3COO)3- with this method. The results indicate that the uranyl(+5) radical specie is the most stable state in the gas phase. The two decomposition reactions of the species(CH3COO)UO2CH3- and CH3UO2OH- with water were also simulated with the above-mentioned method and the obtained results agree well with the mass spectroscopy data.

Key words: Density functional theory; TPSSh; Uranyl acetate; Radical; Ion/molecule reaction

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