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Relativistic Energy-consistent Pseudopotentials for f-Elements: 5f-in-core Pseudopotentials for Actinides and 4f-in-core Pseudopotentials for Tetravalent Lanthanides - Softcover
Synopsis
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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About the Author
Anna Weigand, Dr. rer. nat.: Studies of chemistry at the University of Cologne with emphasis on theoretical chemistry, PhD in 2009.
"About this title" may belong to another edition of this title.
- PublisherSuedwestdeutscher Verlag fuer Hochschulschriften
- Publication date2010
- ISBN 10 3838117107
- ISBN 13 9783838117102
- BindingPaperback
- LanguageEnglish
- Number of pages228
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Relativistic Energy-consistent Pseudopotentials for f-Elements
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Südwestdeutscher Verlag Für Hochschulschriften AG Co. KG Okt 2015, 2015
ISBN 10: 3838117107
ISBN 13: 9783838117102
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Seller: BuchWeltWeit Ludwig Meier e.K., Bergisch Gladbach, Germany
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Taschenbuch. Condition: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -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. 228 pp. Englisch. Seller Inventory # 9783838117102
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Relativistic Energy-consistent Pseudopotentials for f-Elements : 5f-in-core Pseudopotentials for Actinides and 4f-in-core Pseudopotentials for Tetravalent Lanthanides
Published by
Südwestdeutscher Verlag Für Hochschulschriften AG Co. KG, 2010
ISBN 10: 3838117107
ISBN 13: 9783838117102
New
Taschenbuch
Seller: AHA-BUCH GmbH, Einbeck, Germany
Seller rating 5 out of 5 stars
Taschenbuch. Condition: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - 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. Seller Inventory # 9783838117102
Quantity: 1 available
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Relativistic Energy-consistent Pseudopotentials for f-Elements
Published by
Südwestdeutscher Verlag für Hochschulschriften, 2010
ISBN 10: 3838117107
ISBN 13: 9783838117102
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Softcover
Seller: moluna, Greven, Germany
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Condition: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Autor/Autorin: Weigand AnnaAnna Weigand, Dr. rer. nat.: Studies of chemistry at theUniversity of Cologne with emphasis on theoretical chemistry, PhDin 2009.The reduction of the radiotoxicity of nuclear waste by the separation of its components . Seller Inventory # 5406067
Quantity: Over 20 available