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Neuware - 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. 750 pp. Englisch.

Lieferung aus: Deutschland, Versandkostenfrei.
Syndikat Buchdienst, [4235284].
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.[Autorenportrait] 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. gebundenes Buch.

Relativistic Quantum Chemistry: 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. Englisch, Buch.

Lieferung aus: Deutschland, Gratis forsendelse.
Von Händler/Antiquariat, Syndikat Buchdienst, [4235284].
AUSFÜHRLICHERE BESCHREIBUNG: 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. INHALT: 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 COMPUTATI Preface XXI 1 Introduction 1 1.1 Philosophy of this Book 1 1.2 Short Reader's Guide 4 1.3 Notational Conventions and Choice of Units 6 Part I - Fundamentals 9 2 Elements of Classical Mechanics and Electrodynamics 11 2.1 Elementary Newtonian Mechanics 11 2.1.1 Newton's Laws of Motion 11 2.1.2 Galilean Transformations 14 2.1.3 Conservation Laws for One Particle in Three Dimensions 20 2.1.4 Collection of N Particles 21 2.2 Lagrangian Formulation 22 2.2.1 Generalized Coordinates and Constraints 22 2.2.2 Hamiltonian Principle and Euler-Lagrange Equations 24 2.2.3 Symmetries and Conservation Laws 28 2.3 Hamiltonian Mechanics 31 2.3.1 Hamiltonian Principle and Canonical Equations 31 2.3.2 Poisson Brackets and Conservation Laws 33 2.3.3 Canonical Transformations 34 2.4 Elementary Electrodynamics 35 2.4.1 Maxwell's Equations 36 2.4.2 Energy and Momentum of the Electromagnetic Field 38 2.4.3 Plane Electromagnetic Waves in Vacuum 40 2.4.4 Potentials and Gauge Symmetry 42 2.4.5 Survey of Electro- and Magnetostatics 45 2.4.6 One Classical Particle Subject to Electromagnetic Fields 47 2.4.7 Interaction of Two Moving Charged Particles 50 3 Concepts of Special Relativity 53 3.1 Einstein's Relativity Principle and Lorentz Transformations 53 3.1.1 Deficiencies of Newtonian Mechanics 53 3.1.2 Relativity Principle of Einstein 55 3.1.3 Lorentz Transformations 58 3.1.4 Scalars, Vectors, and Tensors in Minkowski Space 62 3.2 Kinematic Effects in Special Relativity 67 3.2.1 Explicit Form of Special Lorentz Transformations 67 3.2.2 Length Contraction, Time Dilation, and Proper Time 72 3.2.3 Addition of Velocities 75 3.3 Relativistic Dynamics 78 3.3.1 Elementary Relativistic Dynamics 79 3.3.2 Equation of Motion 83 3.3.3 Lagrangian and Hamiltonian Formulation 86 3.4 Covariant Electrodynamics 90 3.4.1 Ingredients 91 3.4.2 Transformation of Electromagnetic Fields 95 3.4.3 Lagrangian Formulation and Equations of Motion 96 3.5 Interaction of Two Moving Charged Particles 101 3.5.1 Scalar and Vector Potentials of a Charge at Rest 102 3.5.2 Retardation from Lorentz Transformation 104 3.5.3 General Expression for the Interaction Energy 105 3.5.4 Interaction Energy at One Instant of Time 105 3.5.5 Symmetrized Darwin Interaction Energy 112 4 Basics of Quantum Mechanics 117 4.1 The Quantum Mechanical State 118 4.1.1 Bracket Notation 118 4.1.2 Expansion in a Complete Basis Set 119 4.1.3 Born Interpretation 119 4.1.4 State Vectors in Hilbert Space 121 4.2 The Equation of Motion 122 4.2.1 Restrictions on the Fundamental Quantum Mechanical Equation 122 4.2.2 Time Evolution and Probabilistic Character 123 4.2.3 Stationary States 123 4.3 Observables 124 4.3.1 Expectation Values 124 4.3.2 Hermitean Operators 125 4.3.3 Unitary Transformations 126 4.3.4 Heisenberg Equation of Motion 127 4.3.5 Hamiltonian in Nonrelativistic Quantum Theory 129 4.3.6 Commutation Relations for Position and Momentum Operators 131 4.3.7 The Schrödinger Velocity Operator 132 4.3.8 Ehrenfest and Hellmann-Feynman Theorems 133 4.3.9 Current Density and Continuity Equation 135 4.4 Angular Momentum and Rotations 139 4.4.1 Classical Angular Momentum 139 4.4.2 Orbital Angular Momentum 140 4.4.3 Coupling of Angular Momenta 145 4.4.4 Spin 147 4.4.5 Coupling of Orbital and Spin Angular Momenta 149 4.5 Pauli Antisymmetry Principle 155 Part II - Dirac's Theory of the Electron 159 5 Relativistic Theory of the Electron 161 5.1 Correspondence Principle and Klein-Gordon Equation 161 5.1.1 Classical Energy Expression and First Hints from the Correspondence Principle 161 5.1.2 Solutions of the Klein-Gordon Equation 163 5.1.3 The Klein-Gordon Density Distribution 164 5.2 Derivation of the Dirac Equation for a Freely Moving Electron 166 5.2.1 Relation to the Kle BIOGRAFIEN: Reiher, Markus: 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 him 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. Wolf, Alexander: 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. 2014, Buch, gebundene Ausgabe, Neuware, H: 250mm, B: 179mm, T: 42mm, 1775g, 750, Internationaler Versand, Selbstabholung und Barzahlung, PayPal, offene Rechnung, Banküberweisung.

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