Description

By (author) Autschbach, Jochen

Short /annotation:
This is a book about modern quantum chemistry, and it emphasizes the orbital models that are central to chemical applications of quantum theory.

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Quantum theory and computational chemistry have become integral to the fields of chemistry, chemical engineering, and materials chemistry. Concepts of chemical bonding, band structure, material properties, and interactions between light and matter at the molecular scale tend to be expressed in the framework of orbital theory, even when numerical calculations go beyond simple orbital models. Yet, the connections between these theoretical models and experimental observations are often unclear. It is important–now more than ever–that students master quantum theory if they are going to apply chemical concepts. In this book, Jochen Autschbach connects the abstract with the concrete in an elegant way, creating a guiding text for scholars and students alike. Quantum Theory for Chemical Applications covers the quantum theory of atoms, molecules, and extended periodic systems. Autschbach goes beyond standard textbooks by connecting the molecular and band structure perspectives, covering response theory, and more. The book is broken into four parts: Basic Theoretical Concepts; Atomic, Molecular, and Crystal Orbitals; Further Basic Concepts of Quantum Theory; and Advanced Topics, such as relativistic quantum chemistry and molecule-light interactions. The foresight Autschbach provides is immense, and he sets up a solid theoretical background for nearly every quantum chemistry method used in contemporary research. Because quantum theory tells us what the electrons do in atoms, molecules, and extended systems, the pages in this book are full of answers to questions both long-held and never-before considered.

Table of contents:
PrefaceNotation Used in This BookMotivation: Why it is Important to Know What Quantum Theory is AboutPart I: Basic Theoretical ConceptsChapter 1: Vectors and Functions and OperatorsChapter 2: Classical Mechanics According to Newton, Langrange, and HamiltonChapter 3: The Quantum RecipeChapter 4: Atomic UnitsChapter 5: A First Example: The “Particle in a Box” and Quantized Translational MotionPart II: Atomic, Molecular, and Crystal OrbitalsChapter 6: Hydrogen-Like Wave Functions: A First SketchChapter 7: Many Electron Systems and the Pauli PrincipleChapter 8: Self-Consistent Field (SCF) Orbital MethodsChapter 9: From Atomic Orbitals to Molecular Orbitals and Chemical BondsChapter 10: Orbital-Based s of Electron Configurations, Ionization, Excitation, and BondingChapter 11: Recap: Molecular Orbitals and Common MisconceptionsChapter 12: Approximate Molecular Orbital Theory: The Hückel/Tight-Binding ModelChapter 13: Band Structure Theory for Extended SystemsPart III: Basic Concepts of Quantum Theory ContinuedChapter 14: Quantized Vibrational MotionChapter 15: Quantized Rotational Motion in a PlaneChapter 16: Angular Momentum and Rational Motion in Three DimensionsChapter 17: Hydrogen-Like AtomsChapter 18: Particle in a Cylinder, in a Sphere, and on a HelixChapter 19: Electron Spin and General Angular MomentaPart IV: Advanced TopicsChapter 20: Post-Hartree-Fock Methods and Electron Correlation: A Very Brief OverviewChapter 21: The One-Electron Quantum Hamiltonian in the Presence of Electromagnetic FieldsChapter 22: Static Perturbation Theory and Derivative PropertiesChapter 23: Dynamic Fields and Response PropertiesChapter 24: From Schrödinger to Einstein: Relativistic EffectsPart V: AppendixA. Complex NumbersB. Linear Algebra EssentialsC. Some Useful Relationships Involving Functions, Vector Fields, and the Operator VD. One- and Two-Center Integrals Over 1s Slater-Type FunctionsE: Point Group SymmetryF. Ensembles of Electrons and Quantum StatisticsG. Gaussian and CGS UnitsH. Solutions for Selected Ex