## Computational Methods in Lanthanide and Actinide ChemistryThe 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.
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

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 |