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Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature

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Abstract
Quantum-chemical calculations at several levels of theory were used to assess the stability at different temperatures of a set of 13 binary and ternary Po-containing molecules that could possibly be formed in an environment with lead, bismuth, oxygen and water. The conclusions are that especially PoPb, PbPoO and PoOH and to a lesser extent Po2 and PoO are stable. These small molecules are therefore likely to be found near the Lead-Bismuth eutectic (LBE) coolant at operational temperatures in a heavy liquid metal cooled fission reactor. In contrast, Po3 and PoBi are unlikely to be present under the assumed conditions. Several stability criteria, such as the dissociation into free atoms or into molecular fragments at realistic Po-concentrations or in the thermodynamic limit are discussed at different temperatures. The results obtained with a medium level of theory (Density Functional Theory, PBE0 with relativistic effective core potentials) show good qualitative correspondence with calculations performed at a much higher level of theory (Multi Reference Configuration Interaction, with spin–orbit coupling and scalar relativistic Hamiltonian).
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APPROXIMATION, ELEMENTS, THERMOCHROMATOGRAPHY

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Chicago
Van Yperen-De Deyne, Andy, Kim Rijpstra, Michel Waroquier, Veronique Van Speybroeck, and Stefaan Cottenier. 2015. “Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature.” Journal of Nuclear Materials 458: 288–295.
APA
Van Yperen-De Deyne, A., Rijpstra, K., Waroquier, M., Van Speybroeck, V., & Cottenier, S. (2015). Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature. JOURNAL OF NUCLEAR MATERIALS, 458, 288–295.
Vancouver
1.
Van Yperen-De Deyne A, Rijpstra K, Waroquier M, Van Speybroeck V, Cottenier S. Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature. JOURNAL OF NUCLEAR MATERIALS. 2015;458:288–95.
MLA
Van Yperen-De Deyne, Andy, Kim Rijpstra, Michel Waroquier, et al. “Binary and Ternary Po-containing Molecules Relevant for LBE Cooled Reactors at Operating Temperature.” JOURNAL OF NUCLEAR MATERIALS 458 (2015): 288–295. Print.
@article{5896840,
  abstract     = {Quantum-chemical calculations at several levels of theory were used to assess the stability at different temperatures of a set of 13 binary and ternary Po-containing molecules that could possibly be formed in an environment with lead, bismuth, oxygen and water. The conclusions are that especially PoPb, PbPoO and PoOH and to a lesser extent Po2 and PoO are stable. These small molecules are therefore likely to be found near the Lead-Bismuth eutectic (LBE) coolant at operational temperatures in a heavy liquid metal cooled fission reactor. In contrast, Po3 and PoBi are unlikely to be present under the assumed conditions. Several stability criteria, such as the dissociation into free atoms or into molecular fragments at realistic Po-concentrations or in the thermodynamic limit are discussed at different temperatures. The results obtained with a medium level of theory (Density Functional Theory, PBE0 with relativistic effective core potentials) show good qualitative correspondence with calculations performed at a much higher level of theory (Multi Reference Configuration Interaction, with spin--orbit coupling and scalar relativistic Hamiltonian).},
  author       = {Van Yperen-De Deyne, Andy and Rijpstra, Kim and Waroquier, Michel and Van Speybroeck, Veronique and Cottenier, Stefaan},
  issn         = {0022-3115},
  journal      = {JOURNAL OF NUCLEAR MATERIALS},
  language     = {eng},
  pages        = {288--295},
  title        = {Binary and ternary po-containing molecules relevant for LBE cooled reactors at operating temperature},
  url          = {http://dx.doi.org/10.1016/j.jnucmat.2014.11.064},
  volume       = {458},
  year         = {2015},
}

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