{"product_id":"computational-methods-in-lanthanide-and-actinide-chemistry-isbn-9781118688311","title":"Computational Methods in Lanthanide and Actinide Chemistry","description":"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. \u003cp\u003e\u003ci\u003eComputational Methods in Lanthanide and Actinide Chemistry\u003c\/i\u003e 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.\u003c\/p\u003e \u003cp\u003eTopics covered include:\u003c\/p\u003e \u003cul\u003e \u003cli\u003eRelativistic configuration interaction calculations for lanthanide and actinide anions\u003c\/li\u003e \u003cli\u003eStudy of actinides by relativistic coupled cluster methods\u003c\/li\u003e \u003cli\u003eRelativistic all-electron approaches to the study of f- element chemistry\u003c\/li\u003e \u003cli\u003eRelativistic pseudopotentials and their applications\u003c\/li\u003e \u003cli\u003eGaussian basis sets for lanthanide and actinide elements\u003c\/li\u003e \u003cli\u003eApplied computational actinide chemistry\u003c\/li\u003e \u003c\/ul\u003e \u003cp\u003eThis 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.\u003c\/p\u003e  Contributors xiii  \u003cp\u003ePreface xvii\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions 1\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eDonald R. Beck, Steven M. O’Malley and Lin Pan\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e1.1 Introduction 1\u003c\/p\u003e \u003cp\u003e1.2 Bound Rare Earth Anion States 2\u003c\/p\u003e \u003cp\u003e1.3 Lanthanide and Actinide Anion Survey 3\u003c\/p\u003e \u003cp\u003e1.3.1 Prior Results and Motivation for the Survey 3\u003c\/p\u003e \u003cp\u003e1.3.2 Techniques for Basis Set Construction and Analysis 6\u003c\/p\u003e \u003cp\u003e1.3.3 Discussion of Results 9\u003c\/p\u003e \u003cp\u003e1.4 Resonance and Photodetachment Cross Section of Anions 12\u003c\/p\u003e \u003cp\u003e1.4.1 The Configuration Interaction in the Continuum Formalism 13\u003c\/p\u003e \u003cp\u003e1.4.2 Calculation of the Final State Wavefunctions 15\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Study of Actinides by Relativistic Coupled Cluster Methods 23\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eEphraim Eliav and Uzi Kaldor\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e2.1 Introduction 23\u003c\/p\u003e \u003cp\u003e2.2 Methodology 25\u003c\/p\u003e \u003cp\u003e2.2.1 The Relativistic Hamiltonian 25\u003c\/p\u003e \u003cp\u003e2.2.2 Fock-Space Coupled Cluster Approach 25\u003c\/p\u003e \u003cp\u003e2.2.3 The Intermediate Hamiltonian CC method 27\u003c\/p\u003e \u003cp\u003e2.3 Applications to Actinides 30\u003c\/p\u003e \u003cp\u003e2.3.1 Actinium and Its Homologues: Interplay of Relativity and Correlation 31\u003c\/p\u003e \u003cp\u003e2.3.2 Thorium and Eka-thorium: Different Level Structure 35\u003c\/p\u003e \u003cp\u003e2.3.3 Rn-like actinide ions 39\u003c\/p\u003e \u003cp\u003e2.3.4 Electronic Spectrum of Superheavy Elements Nobelium (Z=102) and Lawrencium (Z=103) 42\u003c\/p\u003e \u003cp\u003e2.3.5 The Levels of U4+ and U5+: Dynamic Correlation and Breit Interaction 45\u003c\/p\u003e \u003cp\u003e2.3.6 Relativistic Coupled Cluster Approach to Actinide Molecules 48\u003c\/p\u003e \u003cp\u003e2.4 Summary and Conclusion 49\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Relativistic All-Electron Approaches to the Study of f Element Chemistry 55\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eTrond Saue and Lucas Visscher\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e3.1 Introduction 55\u003c\/p\u003e \u003cp\u003e3.2 Relativistic Hamiltonians 59\u003c\/p\u003e \u003cp\u003e3.2.1 General Aspects 59\u003c\/p\u003e \u003cp\u003e3.2.2 Four-Component Hamiltonians 61\u003c\/p\u003e \u003cp\u003e3.2.3 Two-Component Hamiltonians 65\u003c\/p\u003e \u003cp\u003e3.2.4 Numerical Example 69\u003c\/p\u003e \u003cp\u003e3.3 Choice of Basis Sets 71\u003c\/p\u003e \u003cp\u003e3.4 Electronic Structure Methods 73\u003c\/p\u003e \u003cp\u003e3.4.1 Coupled Cluster Approaches 75\u003c\/p\u003e \u003cp\u003e3.4.2 Multi-Reference Perturbation Theory 80\u003c\/p\u003e \u003cp\u003e3.4.3 (Time-Dependent) Density Functional Theory 82\u003c\/p\u003e \u003cp\u003e3.5 Conclusions and Outlook 83\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Low-Lying Excited States of Lanthanide Diatomics Studied by Four-Component Relativistic Configuration Interaction Methods 89\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eHiroshi Tatewaki, Shigeyoshi Yamamoto and Hiroko Moriyama\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e4.1 Introduction 89\u003c\/p\u003e \u003cp\u003e4.2 Method of Calculation 90\u003c\/p\u003e \u003cp\u003e4.2.1 Quaternion Symmetry 90\u003c\/p\u003e \u003cp\u003e4.2.2 Basis Set and HFR\/DC Method 91\u003c\/p\u003e \u003cp\u003e4.2.3 GOSCI and RASCI Methods 91\u003c\/p\u003e \u003cp\u003e4.3 Ground State 92\u003c\/p\u003e \u003cp\u003e4.3.1 CeO Ground State 92\u003c\/p\u003e \u003cp\u003e4.3.2 CeF Ground State 97\u003c\/p\u003e \u003cp\u003e4.3.3 Discussion of Bonding in CeO and CeF 101\u003c\/p\u003e \u003cp\u003e4.3.4 GdF Ground State 102\u003c\/p\u003e \u003cp\u003e4.3.5 Summary of the Chemical Bonds, of CeO, CeF, GdF 104\u003c\/p\u003e \u003cp\u003e4.4 Excited States 106\u003c\/p\u003e \u003cp\u003e4.4.1 CeO Excited States 106\u003c\/p\u003e \u003cp\u003e4.4.2 CeF Excited States 108\u003c\/p\u003e \u003cp\u003e4.4.3 GdF Excited States 108\u003c\/p\u003e \u003cp\u003e4.5 Conclusion 116\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 The Complete-Active-Space Self-Consistent-Field Approach and Its Application to Molecular Complexes of the f-Elements 121\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eAndrew Kerridge\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e5.1 Introduction 121\u003c\/p\u003e \u003cp\u003e5.1.1 Treatment of Relativistic Effects 123\u003c\/p\u003e \u003cp\u003e5.1.2 Basis Sets 123\u003c\/p\u003e \u003cp\u003e5.2 Identifying and Incorporating Electron Correlation 124\u003c\/p\u003e \u003cp\u003e5.2.1 The Hartree Product Wavefunction 124\u003c\/p\u003e \u003cp\u003e5.2.2 Slater Determinants and Fermi Correlation 124\u003c\/p\u003e \u003cp\u003e5.2.3 Coulomb Correlation 126\u003c\/p\u003e \u003cp\u003e5.3 Configuration Interaction and the Multiconfigurational Wavefunction 127\u003c\/p\u003e \u003cp\u003e5.3.1 The Configuration Interaction Approach 127\u003c\/p\u003e \u003cp\u003e5.3.2 CI and the Dissociation of H2 128\u003c\/p\u003e \u003cp\u003e5.3.3 Static Correlation and Crystal Field Splitting 130\u003c\/p\u003e \u003cp\u003e5.3.4 Size Inconsistency and Coupled Cluster Theory 131\u003c\/p\u003e \u003cp\u003e5.3.5 Computational Expense of CI and the Need for Truncation 132\u003c\/p\u003e \u003cp\u003e5.4 CASSCF and Related Approaches 133\u003c\/p\u003e \u003cp\u003e5.4.1 The Natural Orbitals 133\u003c\/p\u003e \u003cp\u003e5.4.2 Optimisation of the CASSCF Wavefunction 133\u003c\/p\u003e \u003cp\u003e5.4.3 Variants and Generalisations of CASSCF 137\u003c\/p\u003e \u003cp\u003e5.5 Selection of Active Spaces 138\u003c\/p\u003e \u003cp\u003e5.5.1 Chemical Intuition and Björn’s Rules 138\u003c\/p\u003e \u003cp\u003e5.5.2 Natural Orbital Occupations 139\u003c\/p\u003e \u003cp\u003e5.5.3 RAS Probing 139\u003c\/p\u003e \u003cp\u003e5.6 Dynamical Correlation 139\u003c\/p\u003e \u003cp\u003e5.6.1 Multireference Configuration Interaction 140\u003c\/p\u003e \u003cp\u003e5.6.2 Multireference Second Order Perturbation Theory 140\u003c\/p\u003e \u003cp\u003e5.7 Applications 141\u003c\/p\u003e \u003cp\u003e5.7.1 Bonding in Actinide Dimers 141\u003c\/p\u003e \u003cp\u003e5.7.2 Covalent Interactions in the U-O Bond of Uranyl 142\u003c\/p\u003e \u003cp\u003e5.7.3 Covalency and Oxidation State in f-Element Metallocenes 143\u003c\/p\u003e \u003cp\u003e5.8 Concluding Remarks 144\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Relativistic Pseudopotentials and Their Applications 147\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eXiaoyan Cao and Anna Weigand\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e6.1 Introduction 147\u003c\/p\u003e \u003cp\u003e6.2 Valence-only Model Hamiltonian 149\u003c\/p\u003e \u003cp\u003e6.2.1 Pseudopotentials 150\u003c\/p\u003e \u003cp\u003e6.2.2 Approximations 151\u003c\/p\u003e \u003cp\u003e6.2.3 Choice of the Core 153\u003c\/p\u003e \u003cp\u003e6.3 Pseudopotential Adjustment 155\u003c\/p\u003e \u003cp\u003e6.3.1 Energy-Consistent Pseudopotentials 155\u003c\/p\u003e \u003cp\u003e6.3.2 Shape-Consistent Pseudopotentials 158\u003c\/p\u003e \u003cp\u003e6.4 Valence Basis Sets for Pseudopotentials 161\u003c\/p\u003e \u003cp\u003e6.5 Selected Applications 162\u003c\/p\u003e \u003cp\u003e6.5.1 DFT Calculated M–X (M = Ln, An; X = O, S, I) Bond Lengths 163\u003c\/p\u003e \u003cp\u003e6.5.2 Lanthanide(III) and Actinide(III) Hydration 166\u003c\/p\u003e \u003cp\u003e6.5.3 Lanthanide(III) and Actinide(III) Separation 170\u003c\/p\u003e \u003cp\u003e6.6 Conclusions and Outlook 172\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Error-Balanced Segmented Contracted Gaussian Basis Sets: A Concept and Its Extension to the Lanthanides 181\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eFlorian Weigend\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e7.1 Introduction 181\u003c\/p\u003e \u003cp\u003e7.2 Core and Valence Shells: General and Segmented Contraction Scheme 182\u003c\/p\u003e \u003cp\u003e7.3 Polarization Functions and Error Balancing 185\u003c\/p\u003e \u003cp\u003e7.4 Considerations for Lanthanides 187\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Gaussian Basis Sets for Lanthanide and Actinide Elements: Strategies for Their Development and Use 195\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eKirk A. Peterson and Kenneth G. Dyall\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e8.1 Introduction 195\u003c\/p\u003e \u003cp\u003e8.2 Basis Set Design 196\u003c\/p\u003e \u003cp\u003e8.2.1 General Considerations 196\u003c\/p\u003e \u003cp\u003e8.2.2 Basis Sets for the f Block 197\u003c\/p\u003e \u003cp\u003e8.3 Overview of Existing Basis Sets for Lanthanides and Actinide Elements 204\u003c\/p\u003e \u003cp\u003e8.3.1 All-Electron Treatments 204\u003c\/p\u003e \u003cp\u003e8.3.2 Effective Core Potential Treatments 205\u003c\/p\u003e \u003cp\u003e8.4 Systematically Convergent Basis Sets for the f Block 206\u003c\/p\u003e \u003cp\u003e8.4.1 All-Electron 207\u003c\/p\u003e \u003cp\u003e8.4.2 Pseudopotential-Based 208\u003c\/p\u003e \u003cp\u003e8.5 Basis Set Convergence in Molecular Calculations 210\u003c\/p\u003e \u003cp\u003e8.6 Conclusions 213\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 4f, 5d, 6s, and Impurity-Trapped Exciton States of Lanthanides in Solids 217\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eZoila Barandiarán and Luis Seijo\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e9.1 Introduction 217\u003c\/p\u003e \u003cp\u003e9.2 Methods 220\u003c\/p\u003e \u003cp\u003e9.2.1 Embedded-Cluster Methods 221\u003c\/p\u003e \u003cp\u003e9.2.2 Combined Use of Periodic Boundary Condition Methods and Embedded Cluster Methods 227\u003c\/p\u003e \u003cp\u003e9.2.3 Absorption and Emission Spectra 227\u003c\/p\u003e \u003cp\u003e9.3 Applications 228\u003c\/p\u003e \u003cp\u003e9.3.1 Bond Lengths 228\u003c\/p\u003e \u003cp\u003e9.3.2 Energy Gaps 231\u003c\/p\u003e \u003cp\u003e9.3.3 Impurity-Trapped Excitons 232\u003c\/p\u003e \u003cp\u003e9.3.4 Solid-State-Lighting Phosphors 234\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Judd-Ofelt Theory — The Golden (and the Only One) Theoretical Tool of f-Electron Spectroscopy 241\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eLidia Smentek\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e10.1 Introduction 241\u003c\/p\u003e \u003cp\u003e10.2 Non-relativistic Approach 245\u003c\/p\u003e \u003cp\u003e10.2.1 Standard Judd-Ofelt Theory and Its Original Formulation of 1962 248\u003c\/p\u003e \u003cp\u003e10.2.2 Challenges of ab initio Calculations 251\u003c\/p\u003e \u003cp\u003e10.2.3 Problems with the Interpretation of the f -Spectra 255\u003c\/p\u003e \u003cp\u003e10.3 Third-Order Contributions 257\u003c\/p\u003e \u003cp\u003e10.3.1 Third-Order Electron Correlation Effective Operators 259\u003c\/p\u003e \u003cp\u003e10.4 Relativistic Approach 260\u003c\/p\u003e \u003cp\u003e10.5 Parameterizations of the f -Spectra 262\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 Applied Computational Actinide Chemistry 269\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eAndré Severo Pereira Gomes, Florent Réal, Bernd Schimmelpfennig, Ulf Wahlgren and Valérie Vallet\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e11.1 Introduction 269\u003c\/p\u003e \u003cp\u003e11.1.1 Relativistic Correlated Methods for Ground and Excited States 270\u003c\/p\u003e \u003cp\u003e11.1.2 Spin-Orbit Effects on Heavy Elements 272\u003c\/p\u003e \u003cp\u003e11.2 Valence Spectroscopy and Excited States 273\u003c\/p\u003e \u003cp\u003e11.2.1 Accuracy of Electron Correlation Methods for Actinide Excited States: WFT and DFT Methods 273\u003c\/p\u003e \u003cp\u003e11.2.2 Valence Spectra of Larger Molecular Systems 275\u003c\/p\u003e \u003cp\u003e11.2.3 Effects of the Condensed-Phase Environment 276\u003c\/p\u003e \u003cp\u003e11.2.4 Current Challenges for Electronic Structure Calculations of Heavy Elements 278\u003c\/p\u003e \u003cp\u003e11.3 Core Spectroscopies 278\u003c\/p\u003e \u003cp\u003e11.3.1 X-ray Photoelectron Spectroscopy (XPS) 279\u003c\/p\u003e \u003cp\u003e11.3.2 X-ray Absorption Spectroscopies 280\u003c\/p\u003e \u003cp\u003e11.4 Complex Formation and Ligand-Exchange Reactions 283\u003c\/p\u003e \u003cp\u003e11.5 Calculations of Standard Reduction Potential and Studies of Redox Chemical Processes 286\u003c\/p\u003e \u003cp\u003e11.6 General Conclusions 288\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12 Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems 299\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eJochen Autschbach, Niranjan Govind, Raymond Atta-Fynn, Eric J. Bylaska, John W. Weare and Wibe A. de Jong\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e12.1 Introduction 299\u003c\/p\u003e \u003cp\u003e12.2 ZORA Hamiltonian and Magnetic Property Calculations 300\u003c\/p\u003e \u003cp\u003e12.2.1 ZORA Hamiltonian 300\u003c\/p\u003e \u003cp\u003e12.2.2 Magnetic properties 303\u003c\/p\u003e \u003cp\u003e12.3 X2C Hamiltonian and Molecular Properties from X2C Calculations 312\u003c\/p\u003e \u003cp\u003e12.4 Role of Dynamics on Thermodynamic Properties 319\u003c\/p\u003e \u003cp\u003e12.4.1 Sampling Free Energy Space with Metadynamics 319\u003c\/p\u003e \u003cp\u003e12.4.2 Hydrolysis constants for U(IV), U(V), and U(VI) 320\u003c\/p\u003e \u003cp\u003e12.4.3 Effects of Counter Ions on the Coordination of Cm(III) in Aqueous Solution 322\u003c\/p\u003e \u003cp\u003e12.5 Modeling of XAS (EXAFS, XANES) Properties 325\u003c\/p\u003e \u003cp\u003e12.5.1 EXAFS of U(IV) and U(V) Species 327\u003c\/p\u003e \u003cp\u003e12.5.2 XANES Spectra of Actinide Complexes 330\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13 Theoretical Treatment of the Redox Chemistry of Low Valent Lanthanide and Actinide Complexes 343\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eChristos E. Kefalidis, Ludovic Castro, Ahmed Yahia, Lionel Perrin and Laurent Maron\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e13.1 Introduction 343\u003c\/p\u003e \u003cp\u003e13.2 Divalent Lanthanides 349\u003c\/p\u003e \u003cp\u003e13.2.1 Computing the Nature of the Ground State 349\u003c\/p\u003e \u003cp\u003e13.2.2 Single Electron Transfer Energy Determination in Divalent Lanthanide Chemistry 352\u003c\/p\u003e \u003cp\u003e13.3 Low-Valent Actinides 356\u003c\/p\u003e \u003cp\u003e13.3.1 Actinide(III) Reactivity 356\u003c\/p\u003e \u003cp\u003e13.3.2 Other Oxidation State (Uranyl…) 361\u003c\/p\u003e \u003cp\u003e13.4 Conclusions 365\u003c\/p\u003e \u003cp\u003e\u003cb\u003e14 Computational Studies of Bonding and Reactivity in Actinide Molecular Complexes 375\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eEnrique R. Batista, Richard L. Martin and Ping Yang\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e14.1 Introduction 375\u003c\/p\u003e \u003cp\u003e14.2 Basic Considerations 376\u003c\/p\u003e \u003cp\u003e14.2.1 Bond Energies 376\u003c\/p\u003e \u003cp\u003e14.2.2 Effect of Scalar Relativistic Corrections 377\u003c\/p\u003e \u003cp\u003e14.2.3 Spin-Orbit Corrections 378\u003c\/p\u003e \u003cp\u003e14.2.4 Relativistic Effective Core Potentials (RECP) 379\u003c\/p\u003e \u003cp\u003e14.2.5 Basis Sets 380\u003c\/p\u003e \u003cp\u003e14.2.6 Density Functional Approximations for Use with f-Element Complexes 381\u003c\/p\u003e \u003cp\u003e14.2.7 Example of application: Performance in Sample Situation (UF6→UF5 +F) [39, 40] 382\u003c\/p\u003e \u003cp\u003e14.2.8 Molecular Systems with Unpaired Electrons 384\u003c\/p\u003e \u003cp\u003e14.3 Nature of Bonding Interactions 385\u003c\/p\u003e \u003cp\u003e14.4 Chemistry Application: Reactivity 387\u003c\/p\u003e \u003cp\u003e14.4.1 First Example: Study of C–H Bond Activation Reaction 387\u003c\/p\u003e \u003cp\u003e14.4.2 Study of Imido-Exchange Reaction Mechanism 395\u003c\/p\u003e \u003cp\u003e14.5 Final Remarks 397\u003c\/p\u003e \u003cp\u003e\u003cb\u003e15 The 32-Electron Principle: A New Magic Number 401\u003c\/b\u003e\u003cbr\u003e \u003ci\u003ePekka Pyykkö, Carine Clavaguéra and Jean-Pierre Dognon\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e15.1 Introduction 401\u003c\/p\u003e \u003cp\u003e15.1.1 Mononuclear, MLn systems 401\u003c\/p\u003e \u003cp\u003e15.1.2 Metal Clusters as ‘Superatoms’ 402\u003c\/p\u003e \u003cp\u003e15.1.3 The Present Review: \u003ca href=\"mailto:An@Ln-Type\"\u003eAn@Ln-Type\u003c\/a\u003e Systems 404\u003c\/p\u003e \u003cp\u003e15.2 Cases So Far Studied 404\u003c\/p\u003e \u003cp\u003e15.2.1 The Early Years: Pb2−12 and Sn2−12 Clusters 404\u003c\/p\u003e \u003cp\u003e15.2.2 The Validation: \u003ca href=\"mailto:An@C28\"\u003eAn@C28\u003c\/a\u003e (An = Th, Pa+, U2+, Pu4+) Series 410\u003c\/p\u003e \u003cp\u003e15.2.3 The Confirmation: [U@Si20]6−-like Isoelectronic Series 413\u003c\/p\u003e \u003cp\u003e15.3 Influence of Relativity 418\u003c\/p\u003e \u003cp\u003e15.4 A Survey of the Current Literature on Lanthanideand Actinide-Centered Clusters 420\u003c\/p\u003e \u003cp\u003e15.5 Concluding Remarks 421\u003c\/p\u003e \u003cp\u003e\u003cb\u003e16 Shell Structure, Relativistic and Electron Correlation Effects in f Elements and Their Importance for Cerium(III)-based Molecular Kondo Systems 425\u003c\/b\u003e\u003cbr\u003e \u003ci\u003eMichael Dolg\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e16.1 Introduction 425\u003c\/p\u003e \u003cp\u003e16.2 Shell Structure, Relativistic and Electron Correlation Effects 429\u003c\/p\u003e \u003cp\u003e16.2.1 Shell Structure 430\u003c\/p\u003e \u003cp\u003e16.2.2 Relativistic Effects 433\u003c\/p\u003e \u003cp\u003e16.2.3 Electron Correlation Effects 437\u003c\/p\u003e \u003cp\u003e16.3 Molecular Kondo-type Systems 439\u003c\/p\u003e \u003cp\u003e16.3.1 Bis(η8-cyclooctatetraenyl)cerium 440\u003c\/p\u003e \u003cp\u003e16.3.2 Bis(η8-pentalene)cerium 443\u003c\/p\u003e \u003cp\u003e16.4 Conclusions 446\u003c\/p\u003e \u003cp\u003eIndex 451\u003c\/p\u003e \u003cp\u003eColor plates appear between pages 342 and 343\u003c\/p\u003e  \u003cp\u003e\u003cstrong\u003eMichael Dolg\u003c\/strong\u003e, Institute for Theoretical Chemistry, University of Cologne, Germany. Professor Dolg works in the field of relativistic ab initio pseudopotentials, both their development and their applications. He performed the first wavefunction-based relativistic and correlated ab initio calculations on lanthanide compounds, in 1989, and in 1994 he extended his studies to actinides. He is currently working on various topics in lanthanide and actinide computational chemistry and is one of the leading scientists in this field.\u003c\/p\u003e","brand":"Wiley","offers":[{"title":"Default Title","offer_id":47988966654181,"sku":"NP9781118688311","price":240.95,"currency_code":"USD","in_stock":false}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/1842\/7735\/files\/9781118688311.jpg?v=1761782242","url":"https:\/\/k12savings.com\/es\/products\/computational-methods-in-lanthanide-and-actinide-chemistry-isbn-9781118688311","provider":"K12savings","version":"1.0","type":"link"}