Can water continuously oxidize the PuO molecule? Mechanisms, topological analysis and rate constant calculations

Keywords

Constant (computer programming), Gas phase, Molecule, Chemical physics, Reaction rate constant

References

• Reaction of Np atom with H2O in the gas phase: reaction mechanisms and ab initio molecular dynamics studyCamilo José Vázquez Ordás, Beatriz Junquera Cimadevilla, Esteban Fernández Sánchez — 2014
• Theoretical studies of UO2(H2O)n(2+), NpO2(H2O)n(+), and PuO2(H2O)n(2+) complexes (n=4-6) in aqueous solution and gas phase.Zhiji Cao, K. Balasubramanian — 2005
• Gas-Phase Oxidation Reactions of Neptunium and Plutonium Ions Investigated via Fourier Transform Ion Cyclotron Resonance Mass SpectrometryMarta Santos, Joaquim Marçalo, António Pires de Matos — 2002
• Oxidation of plutonium dioxidePavel A. Korzhavyi, Levente Vitos, David A. Andersson — 2004
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• Activation of ethane C-H and C-C bonds by gas phase Th+ and U+: a theoretical study.Emanuela Di Santo, Maria C. Michelini, Nino Russo — 2009
• Gas-Phase Reactions of Hydrocarbons with An+and AnO+(An = Th, Pa, U, Np, Pu, Am, Cm): The Active Role of 5f Electrons in Organoprotactinium ChemistryJohn K. Gibson, R.G. Haire, Joaquim Marçalo — 2007
• Relativistic density functional investigation of Pu(H2O)n3+ clustersJean‐Philippe Blaudeau, Stan Zygmunt, L.A. Curtiss — 1999
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• Gas-phase activation of silane, disilane and germane by actinide ions; and collision induced dissociation of metal oxide ions in TOF-MSJohn K. Gibson — 2002
• Mechanistic aspects of the reaction of uranium atom with H2O in the gas phasePeng Li, Wenxia Niu, Tao Gao — 2015
• Oxidation studies of dipositive actinide ions, An2+ (An = Th, U, Np, Pu, Am) in the gas phase: synthesis and characterization of the isolated uranyl, neptunyl, and plutonyl ions UO2(2+)(g), NpO2(2+)(g), and PuO2(2+)(g).John K. Gibson, R.G. Haire, Marta Santos — 2005
• Gas-Phase Methane Activation by the Ac+−Pu+ Ions: Theoretical Insights into the Role of 5f Electrons/Orbitals in Early Actinide ChemistryKatia Júlia de Almeida, Hélio A. Duarte — 2009
• Reactions of actinide ions with pentamethylcyclopentadiene: atypical hydrocarbon activationJohn K. Gibson — 2000
• A hybrid density functional cluster study of the bulk and surface electronic structures of plutonium monoxideXueyuan Wu, Asok Ray — 2000
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• Atoms in Molecules — a Quantum TheoryW.J. Orville-Thomas — 1996
• Toward reliable density functional methods without adjustable parameters: The PBE0 modelCarlo Adamo, Vincenzo Barone — 1999
• Reaction of plutonium dioxide with water: formation and properties of PuO(2+x)J.M. Haschke, Thomas H. Allen, Luis A. Morales — 2000

Cited by

• Reaction mechanisms and topological analyses for the C H activation of ethylene by uranium atom using density functional theoryLing Shi, Peng Li, Minggang Guo — 2020
• Theoretical study on the corrosion of thorium nuclear fuel by water: The effect of two-state reaction mechanismJin Qiang Hou, Ying Xia, Lin Ji — 2021
• Investigation of the Reaction Path from UO2 to UF6 using Density-functional TheoryJunkui Wei, Runjia Bao, Bowen Li — 2022
• A general method for locating stationary points on the mixed-spin surface of spin-forbidden reaction with multiple spin states.Long Zhao, Wenli Zou — 2023

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