{"product_id":"computational-methods-in-lanthanide-and-actinide-chemistry-9781118688311","title":"Computational Methods in Lanthanide and Actinide","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003eThe 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.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003eContributors 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: An@Ln-Type 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: An@C28 (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","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":49528834982231,"sku":"9781118688311","price":166.68,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9781118688311.jpg?v=1731873206","url":"https:\/\/bookcurl.com\/products\/computational-methods-in-lanthanide-and-actinide-chemistry-9781118688311","provider":"Book Curl","version":"1.0","type":"link"}