Computational Methods in Lanthanide and Actinide ChemistryMichael Dolg 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:
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. |
Contents
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 |
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 |