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The plutonium chemistry of Pu + O2 system: the theoretical investigation of the plutonium–oxygen interaction

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Abstract

The minimum energy pathway of the reaction Pu + O2 → PuO + O has been computed with density functional theory using different functionals. The detailed description of the reaction mechanisms offers a deep insight into the reaction. The results indicate that the title reaction is exothermic. The nature of the Pu–O mode bonding evolution along the pathways was studied using electron localization function. The variation of density of state along the pathway was performed for analyzing the role of 5f electrons/orbitals in the title reaction. The analyses of results show that the 5f orbitals of plutonium atom make great contributions to HOMO orbitals. Additionally, based on the optimized geometries, Infrared spectra and Raman spectra are obtained and discussed.

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Acknowledgements

Thanks a lot to Dr. Sobereva for the useful discussions. We are also very thankful to the Center of High Performance Computing in the Physics of Sichuan University providing computer time. Project supported by the National Natural Science Foundation of China (Grant No. 11364023).

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Authors and Affiliations

  1. School of Electronics and Information Engineering, Jinggangshan University, Ji’an, 343009, China

    Wenlang Luo

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

    Qingqing Wang & Tao Gao

  3. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, China

    Xiaoli Wang

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  1. Wenlang Luo
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  2. Qingqing Wang
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  4. Tao Gao
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Correspondence to Wenlang Luo.

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Luo, W., Wang, Q., Wang, X. et al. The plutonium chemistry of Pu + O2 system: the theoretical investigation of the plutonium–oxygen interaction. J IRAN CHEM SOC 16, 1157–1162 (2019). https://doi.org/10.1007/s13738-018-01587-x

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  • DOI: https://doi.org/10.1007/s13738-018-01587-x

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