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[资源] Relativistic Effects in Heavy-Element Chemistry and Physics

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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2015-02-09 13:18:58, 9.24 M