05417nam 2200637 450 991067827910332120230807213637.01-118-68828-71-118-68830-91-118-68829-5(CKB)3710000000359002(EBL)1895540(SSID)ssj0001436783(PQKBManifestationID)12617544(PQKBTitleCode)TC0001436783(PQKBWorkID)11443088(PQKB)10841161(MiAaPQ)EBC1895540(DLC) 2014040777(EXLCZ)99371000000035900220150304h20152015 uy 0engur|n|---|||||txtccrComputational methods in lanthanide and actinide chemistry /edited by Michael Dolg ; contributors, Raymond Atta-Fynn [and forty others]Chichester, England :Wiley,2015.©20151 online resource (495 p.)Description based upon print version of record.1-118-68831-7 Includes bibliographical references at the end of each chapters and index.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; ReferencesChapter 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 Interaction2.3.6 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; ReferencesChapter 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; ReferencesChapter 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 Splitting5.3.4 Size Inconsistency and Coupled Cluster Theory 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 toRare earth metalsActinide elementsChemistry, InorganicRare earth metals.Actinide elements.Chemistry, Inorganic.546.41Dolg Michael1958-Atta-Fynn RaymondMiAaPQMiAaPQMiAaPQBOOK9910678279103321Computational methods in lanthanide and actinide chemistry3063757UNINA