Relativistic Effects in Heavy-Element Chemistry and Physics by Bernd A. Hess
Free Download Relativistic Effects in Heavy-Element Chemistry and Physics by Bernd A. Hess
Authors of: Relativistic Effects in Heavy-Element Chemistry and Physics by Bernd A. Hess
Bernd A. Hess
D. Clary
A. Hinchliffe
D. S. Urch
M. Springborg
Table of Contents in Relativistic Effects in Heavy-Element Chemistry and Physics by Bernd A. Hess
List of Contributors
Foreword
Preface xvii 1 Basic Theory and Quantum Electrodynamics in Strong Fields
1.1 Introduction
1.2 Electrons in Superintense Laser Fields
1.2.1 Model simulations
1.2.2 Laser—electron interaction from classical electrodynamics
1.3 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
1.4 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
viii CONTENTS 2 Four-Component Ab Initio Methods for Atoms, Molecules and Solids
2.1 Introduction
2.2 General Many-Electron Formalism
2.3 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
2.4 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
2.5 Electronic Structure of Solids
2.6 Concluding Remarks and Perspective
3 Relativistic Quantum Chemistry with Pseudopotentials and Transformed Hamiltonians
3.1 Introduction
3.2 Transformed Hamiltonians: Theory
3.2.1 Two-component all-electron methods for spin-orbit coupling
3.3 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
3.4 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
3.5 Effective Core Potentials: Applications
4 Relativistic Density Functional Theory
4.1 Introduction
4.2 Foundations
4.2.1 Existence theorem
4.2.2 Single-particle equations
4.3 Implicit Density Functionals
4.3.1 Optimized Potential Method
4.3.2 Results for the exact exchange
4.3.3 Correlation
4.4 Explicit Density Functionals
4.4.1 Local Density Approximation
4.4.2 Generalized gradient approximation
4.5 Norm-Conserving Pseudopotentials
4.5.1 Relativistic Troullier—Martins scheme
4.5.2 Results for the exact exchange
4.6 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 159 5 Magnetic Phenomena in Solids
5.1 Introduction
5.2 Formalism
5.2.1 Relativistic density functional theory
5.2.2 Relativistic Bogoliubov—de Gennes equations
5.2.3 Multiple scattering formalism
5.3 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
6 Experimental and Theoretical Study of the Chemistry of the Heaviest Elements
6.1 Introduction
6.2 Theory
6.3 Experiment
6.3.1 Target and Transport Systems
6.4 Element 105
6.4.1 Theoretical predictions of complex formation of element 105 in aqueous acidic solutions
6.4.2 Experimental results
6.5 Element 106
6.5.1 Theoretical predictions
6.5.2 Experimental results
6.6 Summary
7 Experimental Probes for Relativistic Effects in the Chemistry of Heavy d and f Elements
7.1 Introduction
7.2 Gas-Phase Ion Chemistry of Heavy Elements
7.2.1 Thermochemistry
7.2.2 Coordination chemistry
7.2.3 Reactivity
7.3 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
7.4 Conclusions
Appendix A
References
Index
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