Computational Methods in Lanthanide and Actinide Chemistry

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Michael Dolg
John Wiley & Sons, Feb 17, 2015 - Science - 480 pages
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The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory.

Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems.

Topics covered include:

  • Relativistic configuration interaction calculations for lanthanide and actinide anions
  • Study of actinides by relativistic coupled cluster methods
  • Relativistic all-electron approaches to the study of f- element chemistry
  • Relativistic pseudopotentials and their applications
  • Gaussian basis sets for lanthanide and actinide elements
  • Applied computational actinide chemistry

This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.

 

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Contents

Chapter 1 Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions
1
Chapter 2 Study of Actinides by Relativistic Coupled Cluster Methods
23
Chapter 3 Relativistic AllElectron Approaches to the Study of f Element Chemistry
55
Chapter 4 LowLying Excited States of Lanthanide Diatomics Studied by FourComponent Relativistic Configuration Interaction Methods
89
Chapter 5 The CompleteActiveSpace SelfConsistentField Approach and Its Application to Molecular Complexes of the fElements
121
Chapter 6 Relativistic Pseudopotentials and Their Applications
147
A Concept and Its Extension to the Lanthanides
181
Strategies for Their Development and Use
195
Chapter 11 Applied Computational Actinide Chemistry
269
Chapter 12 Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems
299
Chapter 13 Theoretical Treatment of the Redox Chemistry of Low Valent Lanthanide and Actinide Complexes
343
Chapter 14 Computational Studies of Bonding and Reactivity in Actinide Molecular Complexes
375
A New Magic Number
401
Chapter 16 Shell Structure Relativistic and Electron Correlation Effects in f Elements and Their Importance for CeriumIIIbased Molecular Kondo Sys...
425
Index
451
Supplemental Images
459

Chapter 9 4f 5d 6s and ImpurityTrapped Exciton States of Lanthanides in Solids
217
Chapter 10 JuddOfelt Theory The Golden and the Only One Theoretical Tool of fElectron Spectroscopy
241
EULA
475
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About the author (2015)

Michael Dolg, Institute for Theoretical Chemistry, University of Cologne, Germany. Professor Dolg works in the field of relativistic ab initio pseudopotentials, both their development and their applications. He performed the first wavefunction-based relativistic and correlated ab initio calculations on lanthanide compounds, in 1989, and in 1994 he extended his studies to actinides. He is currently working on various topics in lanthanide and actinide computational chemistry and is one of the leading scientists in this field.

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