Relativistic quantum chemistry [electronic resource] : the fundamental theory of molecular science
 Author/Creator
 Reiher, Markus.
 Language
 English.
 Imprint
 Weinheim : WileyVCH, c2009.
 Physical description
 1 online resource (xix, 669 p.) : ill.
Access
Available online
Related
Contributors
 Contributor
 Wolf, Alexander, Dr.
Contents/Summary
 Bibliography
 Includes bibliographical references (p. 613656) and index.
 Contents

 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. Kinematical 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 KleinGordon Equation. Derivation of the Dirac Equation for a Freely Moving Electron. Solution of the FreeElectron Dirac Equation. Dirac Electron in External Electromagnetic Potentials. Interpretation of NegativeEnergy States: Dirac's Hole Theory. THE DIRAC HYDROGEN ATOM. Separation of Electron Motion in a Nuclear Central Field. Schrodinger Hydrogen Atom. Total Angular Momentum. Separation of Angular Coordinates in the Dirac Hamiltonian. Radial Dirac Equation for HydrogenLike 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 ManyElectron Theory. QUANTUM ELECTRODYNAMICS. Elementary Quantities and Notation. Classical Hamiltonian Description. SecondQuantized FieldTheoretical Formulation. Implications for the Descriptions of Atoms and Molecules. FIRSTQUANTIZED DIRACBASED MANYELECTRON THEORY. TwoElectron Systems and the Breit Equation. QuasiRelativistic ManyParticle Hamiltonians. BornOppenheimer Approximation. Tensor Structure of the ManyElectron Hamiltonian and Wave Function. Approximations to the ManyElectron Wave Function. Second Quantization for the ManyElectron Hamiltonian. Derivation of Effective OneParticle Equations. Relativistic Density Functional Theory. Completion: The CoupledCluster Expansion. MANYELECTRON ATOMS. Transformation of the ManyElectron Hamiltonian to Polar Coordinates. Atomic Manyelectron Wave Function and jjCoupling. One and TwoElectron Integrals in Spherical Symmetry. Total Expectation Values. General SelfConsistentField 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. DiracHartreeFock Electronic Energy in Basis Set Representation. Molecular One and TwoElectron Integrals. DiracHartreeFockRoothaan Matrix Equations. Analytic Gradients. PostHartreeFock Methods. PART IV: TwoComponent Hamiltonians. DECOUPLING THE NEGATIVEENERGY STATES. Relation of Large and Small Components in OneElectron Equations. ClosedForm Unitary Transformations of the Dirac Hamiltonian. The FreeParticle FoldyWouthuysen Transformations. General Parametrization of Unitary Transformations. FoldyWouthuysen Expansion in Powers of 1/c. The InfiniteOrder TwoComponent OneStep Protocol. Toward WellDefined Analytic BlockDiagonal Hamiltonians. DOUGLASKROLLHESS THEORY. Sequential Unitary Decoupling Transformations. Explicit Form of the DKH Hamiltonians. InfiniteOrder DKH Hamiltonians and the ArbitraryOrder DKH Method. ManyElectron DKH Hamiltonians. Computational Aspects of DKH Calculations. ELIMINATION TECHNIQUES. Naive Reduction: Pauli Elimination. BreitPauli Theory. The CowanGriffin and WoodBoring Approach. Elimination for Different Representations of Dirac Matrices. Regular Approximations. PART V: Chemistry with Relativistic Hamiltonians. SPECIAL COMPUTATIONAL TECHNIQUES. The Modified Dirac Equation. Efficient Calculation of SpinOrbit Coupling Effects. Locality in FourComponent Methods. Relativistic Effective Core Potentials. EXTERNAL ELECTROMAGNETIC FIELDS AND MOLECULAR PROPERTIES. FourComponent Perturbation and Response Theory. Reduction to TwoComponent Form and Picture Change Artifacts. DouglasKrollHess Property Transformations. Magnetic Fields in Resonance Spectroscopies. Electric Field Gradient and Nuclear Quadrupole Moment. Parity Violation and ElectroWeak Chemistry. RELATIVISTIC EFFECTS IN CHEMISTRY. Effects in Atoms with Consequences for Chemical Bonding. Is Spin a Relativistic Effect?. ZDependence 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. Discretization and Quadrature Schemes. List of Abbreviations and Acronyms. List of Symbols.
 (source: Nielsen Book Data)
 Publisher's Summary
 Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based on each other. The contents include: Fundamentals; Relativistic Theory of a Free Electron: Dirac's Equation; Dirac Theory of a Single Electron in a Central Potential; Many Electron Theory I: Quantum Electrodynamics; Many Electron Theory II: Dirac Hartree Fock Theory; Elimination of the Small Component; Unitary Transformation Schemes; Relativistic Density Functional Theory; Physical Observables and Molecular Properties; and Interpretive Approach to Relativistic Quantum Chemistry. From beginning to end, the authors deduce all the concepts and rules, such that readers are able to understand the fundamentals and principles behind the theory. It is essential reading for theoretical chemists and physicists.
(source: Nielsen Book Data)
Subjects
Bibliographic information
 Publication date
 2009
 Responsibility
 Markus Reiher and Alexander Wolf.
 Note
 Description based on print version record.
 ISBN
 9783527627486
 3527627480
 9783527627493
 3527627499