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

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Abstract

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.

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Acknowledgments

We are very grateful to Dr. Sobereva for many helpful discussions. This research was supported by Open Fund of State Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications, P.R. China). Computer time made available by the Center of High Performance Computing at Physics discipline of Sichuan University is gratefully acknowledged. We would like to thank the reviewers for the valuable suggestions on improving our paper.

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Authors and Affiliations

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    Peng Li & Tao Gao

  2. College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China

    Wenxia Niu

Authors
  1. Peng Li
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  2. Wenxia Niu
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  3. Tao Gao
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Corresponding author

Correspondence to Tao Gao.

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Li, P., Niu, W. & Gao, T. Mechanistic aspects of the reaction of uranium atom with H2O in the gas phase. J Radioanal Nucl Chem 304, 489–499 (2015). https://doi.org/10.1007/s10967-014-3860-0

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  • DOI: https://doi.org/10.1007/s10967-014-3860-0

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