Computational methods in lanthanide and actinide chemistry / / edited by Michael Dolg ; contributors, Raymond Atta-Fynn [and forty others]

• Record Nr.: UNINA9910678279103321
• Pubbl/distr/stampa: Chichester, England : , : Wiley, , 2015; ©2015
• ISBN: 1-118-68828-7; 1-118-68830-9; 1-118-68829-5
• Descrizione fisica: 1 online resource (495 p.)
• Disciplina: 546.41
• Soggetti: Rare earth metals; Actinide elements; Chemistry, Inorganic
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references at the end of each chapters and index.
• Nota di contenuto: Title Page; Copyright Page; Contents; Contributors; Preface; Chapter 1 Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions; 1.1 Introduction; 1.2 Bound Rare Earth Anion States; 1.3 Lanthanide and Actinide Anion Survey; 1.3.1 Prior Results and Motivation for the Survey; 1.3.2 Techniques for Basis Set Construction and Analysis; 1.3.3 Discussion of Results; 1.4 Resonance and Photodetachment Cross Section of Anions; 1.4.1 The Configuration Interaction in the Continuum Formalism; 1.4.2 Calculation of the Final State Wavefunctions; Acknowledgments; References; Chapter 2 Study of Actinides by Relativistic Coupled Cluster Methods2.1 Introduction; 2.2 Methodology; 2.2.1 The Relativistic Hamiltonian; 2.2.2 Fock-Space Coupled Cluster Approach; 2.2.3 The Intermediate Hamiltonian CC method; 2.3 Applications to Actinides; 2.3.1 Actinium and Its Homologues: Interplay of Relativity and Correlation; 2.3.2 Thorium and Eka-thorium: Different Level Structure; 2.3.3 Rn-like actinide ions; 2.3.4 Electronic Spectrum of Superheavy Elements Nobelium (Z=102) and Lawrencium (Z=103); 2.3.5 The Levels of U4+ ; and U5+: Dynamic Correlation and Breit Interaction; 2.3.6 Relativistic Coupled Cluster Approach to Actinide Molecules2.4 Summary and Conclusion; References; Chapter 3 Relativistic All-Electron Approaches to the Study of f Element Chemistry; 3.1 Introduction; 3.2 Relativistic Hamiltonians; 3.2.1 General Aspects; 3.2.2 Four-Component Hamiltonians; 3.2.3 Two-Component Hamiltonians; 3.2.4 Numerical Example; 3.3 Choice of Basis Sets; 3.4 Electronic Structure Methods; 3.4.1 Coupled Cluster Approaches; 3.4.2 Multi-Reference Perturbation Theory; 3.4.3 (Time-Dependent) Density Functional Theory; 3.5 Conclusions and Outlook; Acknowledgments; References; Chapter 4 Low-Lying Excited States of Lanthanide Diatomics Studied by Four-Component Relativistic Configuration Interaction Methods4.1 Introduction; 4.2 Method of Calculation; 4.2.1 Quaternion Symmetry; 4.2.2 Basis Set and HFR/DC Method; 4.2.3 GOSCI and RASCI Methods; 4.3 Ground State; 4.3.1 CeO Ground State; 4.3.2 CeF Ground State; 4.3.3 Discussion of Bonding in CeO and CeF; 4.3.4 GdF Ground State; 4.3.5 Summary of the Chemical Bonds, of CeO, CeF, GdF; 4.4 Excited States; 4.4.1 CeO Excited States; 4.4.2 CeF Excited States; 4.4.3 GdF Excited States; 4.5 Conclusion; References; Chapter 5 The Complete-Active-Space Self-Consistent-Field Approach and Its Application to Molecular Complexes of the f-Elements5.1 Introduction; 5.1.1 Treatment of Relativistic Effects; 5.1.2 Basis Sets; 5.2 Identifying and Incorporating Electron Correlation; 5.2.1 The Hartree Product Wavefunction; 5.2.2 Slater Determinants and Fermi Correlation; 5.2.3 Coulomb Correlation; 5.3 Configuration Interaction and the Multiconfigurational Wavefunction; 5.3.1 The Configuration Interaction Approach; 5.3.2 CI and the Dissociation of H2; 5.3.3 Static Correlation and Crystal Field Splitting; 5.3.4 Size Inconsistency and Coupled Cluster Theory
• Sommario/riassunto: 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