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Relativistic Energy-Consistent Pseudopotentials for F-Elements: Communities in Private-Collective Innovation

Autor Anna Weigand
en Limba Engleză Paperback – 31 mai 2010
The reduction of the radiotoxicity of nuclear waste by the separation of its components is one of the main topics in f-element chemistry. However, the separation of actinides and lanthanides contained within this waste is extremely difficult. Consequently an understanding of their properties is desirable, but these studies involve several problems for both experimental and theoretical work. While the toxicity and radioactivity are the main obstacles for experimentalists, theoreticians face challenges in the significant contributions of relativity and electron correlation as well as in the complexities arising from partially occupied f shells. The author Anna Weigand provides relativistic energy-consistent f-in-core pseudopotentials for actinides and lanthanides, which cope with some of these problems. The pseudopotential approach restricts the explicit calculations to the chemically relevant valence electron system and implicitly includes relativistic effects. Even problems due to the open f shells are avoided by their inclusion into the pseudopotential core. Test calculations on f-element fluorides and large complexes as actinocenes show satisfactory results.
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Specificații

ISBN-13: 9783838117102
ISBN-10: 3838117107
Pagini: 228
Dimensiuni: 152 x 229 x 13 mm
Greutate: 0.34 kg
Editura: Sudwestdeutscher Verlag Fur Hochschulschrifte

Notă biografică

Anna Weigand, Dr. rer. nat.: Studies of chemistry at theUniversity of Cologne with emphasis on theoretical chemistry, PhDin 2009.