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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… Click to show full 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.
Journal Title: Journal of the Iranian Chemical Society
Year Published: 2019
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