This is a book about modern quantum chemistry, and it emphasizes the orbital models that are central to chemical applications of quantum theory.Hinweis: Dieser Artikel kann nur an eine deutsche Lieferadresse ausgeliefert werden.
Jochen Autschbach is a UB Distinguished Professor and Larkin Professor at University at Buffalo, The State University of New York. Autschbach has authored or co-authored over 300 scientific journal articles and academic book chapters.
Inhaltsangabe
* Preface * Notation Used in This Book * Motivation: Why it is Important to Know What Quantum Theory is About * Part I: Basic Theoretical Concepts * Chapter 1: Vectors and Functions and Operators * Chapter 2: Classical Mechanics According to Newton, Langrange, and Hamilton * Chapter 3: The Quantum Recipe * Chapter 4: Atomic Units * Chapter 5: A First Example: The "Particle in a Box" and Quantized Translational Motion * Part II: Atomic, Molecular, and Crystal Orbitals * Chapter 6: Hydrogen-Like Wave Functions: A First Sketch * Chapter 7: Many Electron Systems and the Pauli Principle * Chapter 8: Self-Consistent Field (SCF) Orbital Methods * Chapter 9: From Atomic Orbitals to Molecular Orbitals and Chemical Bonds * Chapter 10: Orbital-Based Descriptions of Electron Configurations, Ionization, Excitation, and Bonding * Chapter 11: Recap: Molecular Orbitals and Common Misconceptions * Chapter 12: Approximate Molecular Orbital Theory: The Hückel/Tight-Binding Model * Chapter 13: Band Structure Theory for Extended Systems * Part III: Basic Concepts of Quantum Theory Continued * Chapter 14: Quantized Vibrational Motion * Chapter 15: Quantized Rotational Motion in a Plane * Chapter 16: Angular Momentum and Rational Motion in Three Dimensions * Chapter 17: Hydrogen-Like Atoms * Chapter 18: Particle in a Cylinder, in a Sphere, and on a Helix * Chapter 19: Electron Spin and General Angular Momenta * Part IV: Advanced Topics * Chapter 20: Post-Hartree-Fock Methods and Electron Correlation: A Very Brief Overview * Chapter 21: The One-Electron Quantum Hamiltonian in the Presence of Electromagnetic Fields * Chapter 22: Static Perturbation Theory and Derivative Properties * Chapter 23: Dynamic Fields and Response Properties * Chapter 24: From Schrödinger to Einstein: Relativistic Effects * Part V: Appendix * A. Complex Numbers * B. Linear Algebra Essentials * C. Some Useful Relationships Involving Functions, Vector Fields, and the Operator V * D. One- and Two-Center Integrals Over 1s Slater-Type Functions * E: Point Group Symmetry * F. Ensembles of Electrons and Quantum Statistics * G. Gaussian and CGS Units * H. Solutions for Selected Exercises * Further Reading * Index
* Preface * Notation Used in This Book * Motivation: Why it is Important to Know What Quantum Theory is About * Part I: Basic Theoretical Concepts * Chapter 1: Vectors and Functions and Operators * Chapter 2: Classical Mechanics According to Newton, Langrange, and Hamilton * Chapter 3: The Quantum Recipe * Chapter 4: Atomic Units * Chapter 5: A First Example: The "Particle in a Box" and Quantized Translational Motion * Part II: Atomic, Molecular, and Crystal Orbitals * Chapter 6: Hydrogen-Like Wave Functions: A First Sketch * Chapter 7: Many Electron Systems and the Pauli Principle * Chapter 8: Self-Consistent Field (SCF) Orbital Methods * Chapter 9: From Atomic Orbitals to Molecular Orbitals and Chemical Bonds * Chapter 10: Orbital-Based Descriptions of Electron Configurations, Ionization, Excitation, and Bonding * Chapter 11: Recap: Molecular Orbitals and Common Misconceptions * Chapter 12: Approximate Molecular Orbital Theory: The Hückel/Tight-Binding Model * Chapter 13: Band Structure Theory for Extended Systems * Part III: Basic Concepts of Quantum Theory Continued * Chapter 14: Quantized Vibrational Motion * Chapter 15: Quantized Rotational Motion in a Plane * Chapter 16: Angular Momentum and Rational Motion in Three Dimensions * Chapter 17: Hydrogen-Like Atoms * Chapter 18: Particle in a Cylinder, in a Sphere, and on a Helix * Chapter 19: Electron Spin and General Angular Momenta * Part IV: Advanced Topics * Chapter 20: Post-Hartree-Fock Methods and Electron Correlation: A Very Brief Overview * Chapter 21: The One-Electron Quantum Hamiltonian in the Presence of Electromagnetic Fields * Chapter 22: Static Perturbation Theory and Derivative Properties * Chapter 23: Dynamic Fields and Response Properties * Chapter 24: From Schrödinger to Einstein: Relativistic Effects * Part V: Appendix * A. Complex Numbers * B. Linear Algebra Essentials * C. Some Useful Relationships Involving Functions, Vector Fields, and the Operator V * D. One- and Two-Center Integrals Over 1s Slater-Type Functions * E: Point Group Symmetry * F. Ensembles of Electrons and Quantum Statistics * G. Gaussian and CGS Units * H. Solutions for Selected Exercises * Further Reading * Index
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