عنوان

Computational methods in lanthanide and actinide chemistry /

1118688287 (ePub)

1118688295 (Adobe PDF)

1118688309

1118688317

9781118688281 (ePub)

9781118688298 (Adobe PDF)

9781118688304

9781118688311

9781118688311 (cloth)

dltt

Computational methods in lanthanide and actinide chemistry /

[Book]

Michael Dolg

1 online resource

Includes bibliographical references and index

1. Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions / Donald R. Beck, Steven M. O'Malley and Lin Pan -- 2. Study of Actinides by Relativistic Coupled Cluster Methods / Ephraim Eliav and Uzi Kaldor -- 3. Relativistic All-Electron Approaches to the Study of f Element Chemistry / Trond Saue and Lucas Visscher -- 4. Low-Lying Excited States of Lanthanide Diatomics Studied by Four-Component Relativistic Configuration Interaction Methods / Hiroshi Tatewaki, Shigeyoshi Yamamoto and Hiroko Moriyama -- 5. The Complete-Active-Space Self-Consistent-Field Approach and Its Application to Molecular Complexes of the f-Elements / Andrew Kerridge -- 6. Relativistic Pseudopotentials and Their Applications / Xiaoyan Cao and Anna Weigand -- 7. Error-Balanced Segmented Contracted Gaussian Basis Sets : A Concept and Its Extension to the Lanthanides / Florian Weigend -- 8. Gaussian Basis Sets for Lanthanide and Actinide Elements : Strategies for Their Development and Use / Kirk A. Peterson and Kenneth G. Dyall -- 9. 4f, 5d, 6s, and Impurity-Trapped Exciton States of Lanthanides in Solids / Zoila Barandiarán and Luis Seijo -- 10. Judd-Ofelt Theory : The Golden (and the Only One) Theoretical Tool of f-Electron Spectroscopy / Lidia Smentek -- 11. Applied Computational Actinide Chemistry / André Severo Pereira Gomes, Florent Réal, Bernd Schimmelpfennig, Ulf Wahlgren and Valérie Vallet -- 12. Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems / Jochen Autschbach, Niranjan Govind, Raymond Atta-Fynn, Eric J. Bylaska, John W. Weare and Wibe A. de Jong -- 13. Theoretical Treatment of the Redox Chemistry of Low Valent Lanthanide and Actinide Complexes / Christos E. Kefalidis, Ludovic Castro, Ahmed Yahia, Lionel Perrin and Laurent Maron -- 14. Computational Studies of Bonding and Reactivity in Actinide Molecular Complexes / Enrique R. Batista, Richard L. Martin and Ping Yang -- 15. The 32-Electron Principle : A New Magic Number / Pekka Pyykkö, Carine Clavaguéra and Jean-Pierre Dognon -- 16. Shell Structure, Relativistic and Electron Correlation Effects in f Elements and Their Importance for Cerium(III)-based Molecular Kondo System / Michael Dolg

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Computational methods in lanthanide and actinide chemistry

9781118688311

Actinide elements.

Chemistry, Inorganic.

Rare earth metals.

SCI-- 013030

Dolg, Michael,1958-

Ohio Library and Information Network.

20160603081435.3

rda

[Book]

Y