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Computational Methods in Lanthanide and Actinide Chemistry

  • Livre Relié
  • 480 Nombre de pages
Klappentext 'Computational Methods in Lanthandine and Actinide Chemistry' summarises the state-of-the-art electronic structure me... Lire la suite
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Description

Klappentext

'Computational Methods in Lanthandine and Actinide Chemistry' summarises the 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.



Zusammenfassung
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.

Inhaltsverzeichnis
Contributors xiii Preface xvii 1 Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions 1 Donald R. Beck, Steven M. O'Malley and Lin Pan 1.1 Introduction 1 1.2 Bound Rare Earth Anion States 2 1.3 Lanthanide and Actinide Anion Survey 3 1.3.1 Prior Results and Motivation for the Survey 3 1.3.2 Techniques for Basis Set Construction and Analysis 6 1.3.3 Discussion of Results 9 1.4 Resonance and Photodetachment Cross Section of Anions 12 1.4.1 The Configuration Interaction in the Continuum Formalism 13 1.4.2 Calculation of the Final State Wavefunctions 15 2 Study of Actinides by Relativistic Coupled Cluster Methods 23 Ephraim Eliav and Uzi Kaldor 2.1 Introduction 23 2.2 Methodology 25 2.2.1 The Relativistic Hamiltonian 25 2.2.2 Fock-Space Coupled Cluster Approach 25 2.2.3 The Intermediate Hamiltonian CC method 27 2.3 Applications to Actinides 30 2.3.1 Actinium and Its Homologues: Interplay of Relativity and Correlation 31 2.3.2 Thorium and Eka-thorium: Different Level Structure 35 2.3.3 Rn-like actinide ions 39 2.3.4 Electronic Spectrum of Superheavy Elements Nobelium (Z=102) and Lawrencium (Z=103) 42 2.3.5 The Levels of U4+ and U5+: Dynamic Correlation and Breit Interaction 45 2.3.6 Relativistic Coupled Cluster Approach to Actinide Molecules 48 2.4 Summary and Conclusion 49 3 Relativistic All-Electron Approaches to the Study of f Element Chemistry 55 Trond Saue and Lucas Visscher 3.1 Introduction 55 3.2 Relativistic Hamiltonians 59 3.2.1 General Aspects 59 3.2.2 Four-Component Hamiltonians 61 3.2.3 Two-Component Hamiltonians 65 3.2.4 Numerical Example 69 3.3 Choice of Basis Sets 71 3.4 Electronic Structure Methods 73 3.4.1 Coupled Cluster Approaches 75 3.4.2 Multi-Reference Perturbation Theory 80 3.4.3 (Time-Dependent) Density Functional Theory 82 3.5 Conclusions and Outlook 83 4 Low-Lying Excited States o...

Texte du rabat

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.



Contenu
UF5 +F) [39, 40] 382 14.2.8 Molecular Systems with Unpaired Electrons 384 14.3 Nature of Bonding Interactions 385 14.4 Chemistry Application: Reactivity 387 14.4.1 First Example: Study of C-H Bond Activation Reaction 387 14.4.2 Study of Imido-Exchange Reaction Mechanism 395 14.5 Final Remarks 397 15 The 32-Electron Principle: A New Magic Number 401 Pekka Pyykkö, Carine Clavaguéra and Jean-Pierre Dognon 15.1 Introduction 401 15.1.1 Mononuclear, MLn systems 401 15.1.2 Metal Clusters as 'Superatoms' 402 15.1.3 The Present Review: An@Ln-Type Systems 404 15.2 Cases So Far Studied 404 15.2.1 The Early Years: Pb2-12 and Sn2-12 Clusters 404 15.2.2 The Validation: An@C28 (An = Th, Pa+, U2+, Pu4+) Series 410 15.2.3 The Confirmation: [U@Si20]6--like Isoelectronic Series 413 15.3 Influence of Relativity 418 15.4 A Survey of the Current Literature on Lanthanideand Actinide-Centered Clusters 420 15.5 Concluding Remarks 421 16 Shell Structure, Relativistic and Electron Correlation Effects in f Elements and Their Importance for Cerium(III)-based Molecular Kondo Systems 425 Michael Dolg 16.1 Introduction 425 16.2 Shell Structure, Relativistic and Electron Correlation Effects 429 16.2.1 Shell Structure 430 16.2.2 Relativistic Effects 433 16.2.3 Electron Correlation Effects 437 16.3 Molecular Kondo-type Systems 439 16.3.1 Bis(·8-cyclooctatetraenyl)cerium 440 16.3.2 Bis(·8-pentalene)cerium 443 16.4 Conclusions 446 Index 451 Color plates appear between pages 342 and 343

Détails sur le produit

Titre: Computational Methods in Lanthanide and Actinide Chemistry
Auteur:
Code EAN: 9781118688311
ISBN: 978-1-118-68831-1
Format: Livre Relié
Editeur: Wiley
Genre: Chimie
nombre de pages: 480
Poids: g
Taille: H244mm x B170mm
Année: 2015
Auflage: 1. Auflage