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Relativistic Effects in Heavy-Element Chemistry and Physics
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Hess B.A. Relativistic Effects in Heavy-Element Chemistry and Physics (Wiley, 2003 322 pages Heavy atoms and their compounds are important in many areas of modern technology. Their versatility in the reactions they undergo is the reason that they can be found in most homogeneous and heterogeneous catalysts. Their magnetism is the decisive property that qualifies them as materials for modern storage devices. The phenomena observed in compounds of heavy atoms such as phosphorescence, magnetism or the tendency for high valency in chemical reactions can to a large extent be traced back to relativistic effects in their electronic structure. Thus, in many aspects relativistic effects dominate the physics and chemistry of heavy atoms and their compounds. Chemists are usually aware of these phenomena, however, the theory behind them is not part of the standard chemistry curriculum and thus not widely known among experimentalists. Whilst the relativistic quantum theory of electronic structure is well established in physics, applications of the theory to chemical systems and materials have been feasible only in the last decade and their practical applications in connection with chemical experiment is somewhat out of sight of modern theoretical physics. Relativistic Effects in Heavy Element Chemistry and Physics intends to bridge the gap between chemistry and physics on the one hand and between theory and experiment on the other. Topics covered include: A broad range from quantum electrodynamics to the phenomenology of the compounds of heavy and superheavy elements A state-of-the-art survey of the most important theoretical developments and applications in the field of relativistic effects in heavy-element chemistry and physics in the last decade Special emphasis on the work of researchers in Europe and Germany in the framework of research programmes of the European Science Foundation and the German Science Foundation List of Contributors xi Foreword xiii Preface xvii 1 Basic Theory and Quantum Electrodynamics in Strong Fields 1.1 1.2 1.3 1.4 Introduction Electrons in Superintense Laser Fields 1.2.1 Model simulations 1.2.2 Laser—electron interaction from classical electrodynamics Electron-Positron Pair Creation in Relativistic Heavy-Ion Collisions 1.3.1 Theoretical framework 1.3.2 Coupled-channel calculations 1.3.3 Finite-element method 1.3.4 Electromagnetic pair production: the ultrarelativistic limit Relativistic and QED Effects in Highly Charged Ions 1.4.1 Relativistic description of few-electron systems 1.4.2 Relativistic model Hamiltonians for many-electron systems 1.4.3 Bound-state QED 1.4.4 Self-energy correction 1.4.5 Vacuum polarization 1.4.6 Lamb-shift calculations for highly charged ions 1.4.7 Hyperfine structure and bound-electron g-factor 1 1 4 6 10 15 16 18 20 23 28 32 36 39 43 45 47 54viii 2 CONTENTS Four-Component Ab Initio Methods for Atoms, Molecules and Solids 2.1 2.2 2.3 2.4 2.5 2.6 3 Introduction General Many-Electron Formalism Atomic-Structure Calculations 2.3.1 Methods and programs 2.3.2 Term values 2.3.3 Transition probabilities and lifetimes 2.3.4 Hyperfine structure 2.3.5 Photoionization and electron-atom scattering Molecular Structure Calculations 2.4.1 Molecular one-electron functions 2.4.2 Program development 2.4.3 Avoiding (SS | SS) integrals 2.4.4 The nonrelativistic limit within the basis set approach 2.4.5 Electronic structure calculations 2.4.6 Lanthanide and actinide contraction 2.4.7 Phosphorescence 2.4.8 Parity violation 2.4.9 Calculation of properties from response theory Electronic Structure of Solids Concluding Remarks and Perspective 61 61 63 67 68 71 71 73 73 74 74 76 79 80 80 84 85 85 86 87 88 Relativistic Quantum Chemistry with Pseudopotentials and Transformed Hamiltonians 89 3.1 3.2 89 91 3.3 3.4 3.5 Introduction Transformed Hamiltonians: Theory 3.2.1 Two-component all-electron methods for spin-orbit coupling Transformed Hamiltonians: Applications 3.3.1 Small molecules 3.3.2 Metal clusters and metal complexes 3.3.3 Properties depending on spin—orbit coupling Valence-Only Effective Hamiltonians 3.4.1 Model potentials 3.4.2 Pseudopotentials 3.4.3 Shape-consistent pseudopotentials 3.4.4 Energy-consistent pseudopotentials 3.4.5 Core—core/nucleus repulsion correction 3.4.6 Core polarization potentials 3.4.7 Choice of the core Effective Core Potentials: Applications 98 101 101 103 104 106 108 111 112 113 115 115 116 117CONTENTS 4 Relativistic Density Functional Theory 4.1 4.2 4.3 4.4 4.5 4.6 5 Introduction Foundations 4.2.1 Existence theorem 4.2.2 Single-particle equations Implicit Density Functionals 4.3.1 Optimized potential method 4.3.2 Results for the exact exchange 4.3.3 Correlation Explicit Density Functionals 4.4.1 Local density approximation 4.4.2 Generalized gradient approximation Norm-Conserving Pseudopotentials 4.5.1 Relativistic Troullier—Martins scheme 4.5.2 Results for the exact exchange Applications of RDFT using the Relativistic Discrete Variational Method 4.6.1 Results 4.6.2 Geometry optimization 4.6.3 Adsorption on surfaces 4.6.4 Improved numerical integration scheme 152 154 155 158 159 Magnetic Phenomena in Solids 163 5.1 5.2 163 165 165 169 175 180 180 187 191 196 206 5.3 6 ix Introduction Formalism 5.2.1 Relativistic density functional theory 5.2.2 Relativistic Bogoliubov—de Gennes equations 5.2.3 Multiple scattering formalism Applications 5.3.1 Ground-state properties 5.3.2 Surfaces 5.3.3 Noncollinear spin structures 5.3.4 Linear response 5.3.5 Spectroscopy Experimental and Theoretical Study of the Chemistry of the Heaviest Elements 219 6.1 6.2 6.3 Introduction Theory Experiment 6.3.1 Target and transport systems 219 220 224 224x CONTENTS 6.4 Element 105 6.4.1 Theoretical predictions of complex formation of element 105 in aqueous acidic solutions 6.4.2 Experimental results Element 106 6.5.1 Theoretical predictions 6.5.2 Experimental results Summary 227 230 234 234 240 243 Experimental Probes for Relativistic Effects in the Chemistry of Heavy d and f Elements 245 6.5 6.6 7 7.1 7.2 7.3 7.4 Introduction Gas-Phase Ion Chemistry of Heavy Elements 7.2.1 Thermochemistry 7.2.2 Coordination chemistry 7.2.3 Reactivity Structural Chemistry of Gold Compounds in the Condensed Phase 7.3.1 AuL + : a big proton? 7.3.2 Aurophilicity 7.3.3 Ligand design Conclusions 227 245 245 246 248 251 254 254 255 256 257 Appendix A 259 References 261 Index 301 |
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