Markus Reiher, Alexander Wolf

Relativistic Quantum Chemistry

• Gebundenes Buch

Produktbeschreibung

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that this theory has no significant impact on chemistry. This view changed in the 1970s when it was realized that (nonrelativistic) Schrödinger quantum mechanics yields results on molecular properties that depart significantly from experimental results. Especially when heavy elements are involved, these quantitative deviations can be so large that qualitative chemical reasoning and understanding is affected. For this to grasp the appropriate many-electron theory has rapidly evolved. Nowadays relativistic approaches are routinely implemented and applied in standard quantum chemical software packages. As it is essential for chemists and physicists to understand relativistic effects in molecules, the first edition of "Relativistic Quantum Chemistry - The fundamental Theory of Molecular Science" had set out to provide a concise, comprehensive, and complete presentation of this theory.

This second edition expands on some of the latest developments in this fascinating field. The text retains its clear and consistent style, allowing for a readily accessible overview of the complex topic. It is also self-contained, building on the fundamental equations and providing the mathematical background necessary. While some parts of the text have been restructured for the sake of clarity a significant amount of new content has also been added. This includes, for example, an in-depth discussion of the Brown-Ravenhall disease, of spin in current-density functional theory, and of exact two-component methods and its local variants.
A strength of the first edition of this textbook was its list of almost 1000 references to the original research literature, which has made it a valuable reference also for experts in the field. In the second edition, more than 100 additional key references have been added - most of them considering the recent developments in the field.
Thus, the book is a must-have for everyone entering the field, as well as for experienced researchers searching for a consistent review.

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Produktdetails

• Verlag: Wiley-VCH
• Artikelnr. des Verlages: 1133415 000
• 2nd ed.
• Seitenzahl: 762
• Erscheinungstermin: 8. Oktober 2014
• Englisch
• Abmessung: 250mm x 175mm x 45mm
• Gewicht: 1775g
• ISBN-13: 9783527334155
• ISBN-10: 3527334157
• Artikelnr.: 41257002

Autorenporträt

Markus Reiher obtained his PhD in Theoretical Chemistry in 1998, working in the group of Juergen Hinze at the University of Bielefeld on relativistic atomic structure theory. He completed his habilitation on transition-metal catalysis and vibrational spectroscopy at the University of Erlangen in the group of Bernd Artur Hess in 2002. During that time he had the opportunity to return to relativistic theories when working with Bernd Hess and Alex Wolf. From 2003 to 2005, Markus Reiher was Privatdozent at the University of Bonn and then moved to the University of Jena as Professor for Physical Chemistry in 2005. Since the beginning of 2006 he has been Professor for Theoretical Chemistry at ETH Zurich. Markus Reiher's research interests in molecular physics and chemistry are broad and diverse. Alexander Wolf studied physics at the University of Erlangen and at Imperial College, London. In 2004, he completed his PhD in Theoretical Chemistry in the group of Bernd Artur Hess in Erlangen. His thesis elaborated on the generalized Douglas-Kroll-Hess transformation and efficient decoupling schemes for the Dirac Hamiltonian. As a postdoc he continued to work on these topics in the group of Markus Reiher at the universities of Bonn (2004) and Jena (2005). Since 2006 he has been engaged in financial risk management for various consultancies and is currently working in the area of structuring and modeling of life insurance products. On a regular basis he has been using his spare time to delve into his old passion, relativistic quantum mechanics and quantum chemistry.

Inhaltsangabe

Preface INTRODUCTION Philosophy of this Book Short Reader's Guide
Notational Conventions and Choice of Units PART I: Fundamentals ELEMENTS OF
CLASSICAL MECHANICS AND ELECTRODYNAMICS Elementary Newtonian Mechanics
Lagrangian Formulation Hamiltonian Mechanics Elementary Electrodynamics
CONCEPTS OF SPECIAL RELATIVITY Einstein's Relativity Principle and Lorentz
Transformations Kinematic Effects in Special Relativity Relativistic
Dynamics Covariant Electrodynamics Interaction of Two Moving Charged
Particles BASICS OF QUANTUM MECHANICS The Quantum Mechanical State The
Equation of Motion Observables Angular Momentum and Rotations Pauli
Antisymmetry Principle PART II: Dirac's Theory of the Electron RELATIVISTIC
THEORY OF THE ELECTRON Correspondence Principle and Klein-Gordon Equation
Derivation of the Dirac Equation for a Freely Moving Electron Solution of
the Free-Electron Dirac Equation Dirac Electron in External Electromagnetic
Potentials Interpretation of Negative-Energy States: Dirac's Hole Theory
THE DIRAC HYDROGEN ATOM Separation of Electronic Motion in a Nuclear
Central Field Schrödinger Hydrogen Atom Total Angular Momentum Separation
of Angular Coordinates in the Dirac Hamiltonian Radical Dirac Equation for
Hydrogen-Like Atoms The Nonrelativistic Limit Choice of the Energy
Reference and Matching Energy Scales Wave Functions and Energy Eigenvalues
in the Coulomb Potential Finite Nuclear Size Effects Momentum Space
Representation PART III: Four-Component Many-Electron Theory QUANTUM
ELECTRODYNAMICS Elementary Quantities and Notation Classical Hamiltonian
Description Second-Quantized Field-Theoretical Formulation Implications for
the Description of Atoms and Molecules FIRST-QUANTIZED DIRAC-BASED
MANY-ELECTRON THEORY Two-Electron Systems and the Breit Equation
Quasi-Relativistic Many-Particle Hamiltonians Born-Oppenheimer
Approximation Tensor Structure of the Many-Electron Hamiltonian and Wave
Function Approximations to the Many-Electron Wave Function Second
Quantization for the Many-Electron Hamiltonian Derivation of Effective
One-Particle Equations Relativistic Density Functional Theory Completion:
The Coupled-Cluster Expansion MANY-ELECTRON ATOMS Transformation of the
Many-Electron Hamiltonian to Polar Coordinates Atomic Many-Electron Wave
Function and jj-Coupling One- and Two-Electron Integrals in Spherical
Symmetry Total Expectation Values General Self-Consistent-Field Equations
and Atomic Spinors Analysis of Radial Functions and Potentials at Short and
Long Distances Numerical Discretization and Solution Techniques Results for
Total Energies and Radial Functions GENERAL MOLECULES AND MOLECULAR
AGGREGATES Basis Set Expansion of Molecular Spinors Dirac-Hartree-Fock
Electronic Energy in Basis Set Representation Molecular One- and
Two-Electron Integrals Dirac-Hartree-Fock-Roothaan Matrix Equations
Analytic Gradients Post-Hartree-Fock Methods PART IV: Two-Component
Hamiltonians DECOUPLING THE NEGATIVE-ENERGY STATES Relations of Large and
Small Components in One-Electron Equations Closed-Form Unitary
Transformations of the Dirac Hamiltonian The Free-Particle Foldy-Wouthuysen
Transformation General Parametrization of Unitary Transformation
Fold-Wouthuysen Expansion in Powers of 1/c The Infinite-Order Two-Component
Two-Step Protocol Toward Well-Defined Analytic Block-Diagonal Hamiltonians
DOUGLAS-KROLL-HESS THEORY Sequential Unitary Decoupling Transformations
Explicit Form of the DKH Hamiltonians Infinite-Order DKH Hamiltonians and
the Arbitrary-Order DKH Method Many-Electron DKH Hamiltonians Computational
Aspects of DKH Calculations ELIMINATION TECHNIQUES Naive Reduction: Pauli
Elimination Breit-Pauli Theory The Cowan-Griffin and Wood-Boring Approaches
Elimination for Different Representations of Dirac Matrices Regular
Approximations PART V: Chemistry with Relativistic Hamiltonians SPECIAL
COMPUTATIONAL TECHNIQUES From the Modified Dirac Equation to
Exact-Two-Component Methods Locality of Relativistic Contributions Local
Exact Decoupling Efficient Calculation of Spin-Orbit Coupling Effects
Relativistic Effective Core Potentials EXTERNAL ELECTROMAGNETIC FIELDS AND
MOLECULAR PROPERTIES Four-Component Perturbation and Response Theory
Reduction to Two-Component Form and Picture Change Artifacts
Douglas-Kroll-Hess Property Transformations Magnetic Fields in Resonance
Spectroscopies Electric Field Gradient and Nuclear Quadrupole Moment Parity
Violation and Electro-Weak Chemistry RELATIVISTIC EFFECTS IN CHEMISTRY
Effects in Atoms with Consequences for Chemical Bonding Is Spin a
Relativistic Effect? Z-Dependence of Relativistic Effects: Perturbation
Theory Potential Energy Surfaces and Spectroscopic Parameters Lanthanides
and Actinides Electron Density of Transition Metal Complexes Relativistic
Quantum Chemical Calculations in Practice APPENDIX Vector and Tensor
Calculus Kinetic Energy in Generalized Coordinates Technical Proofs for
Special Relativity Relations for Pauli and Dirac Matrices Fourier
Transformations Gordon Decomposition Discretization and Quadrature Schemes
List of Abbreviations and Acronyms List of Symbols Units and Dimensions