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Quantum theory for chemical applications : from basic concepts to advanced topics /
"Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wi...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
New York, NY :
Oxford University Press,
[2021]
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Cover
- Quantum Theory for Chemical Applications: From Basic Concepts to Advanced Topics
- Copyright
- Contents
- Preface
- Quantum Theory for Chemical Applications (QTCA)
- Part I: Basic Theoretical Concepts
- Part II: Atomic, Molecular, and Crystal Orbitals
- Part III: Basic Concepts of Quantum Theory-Continued
- Part IV: Advanced Topics
- End-of-chapter Exercises
- In-chapter Exercises, Boxed-off Material, and Such
- Appendices and Further Reading List
- Prerequisites
- Recommendations
- Abbreviations
- 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
- Exercises
- Chapter 2: Classical Mechanics According to Newton and Hamilton
- Exercises
- Chapter 3: The Quantum Recipe
- 3.1 The Postulates of Quantum Mechanics
- Postulate 1. The wavefunction
- Postulate 2. Operators
- Postulate 3. Commutator relations
- Postulate 4. The Schrödinger equation
- 3.2 The Quantum Recipe (Position Representation, Stationary States)
- 3.3 Matrix Representations of Quantum Operators
- 3.4 The Variation Principle
- 3.5 Major Differences between Classical and Quantum Mechanics, and the Heisenberg Uncertainty Relation
- 3.6 Meow!
- Exercises
- Chapter 4: Atomic Units
- Exercises
- Chapter 5: A First Example: The Particle in a Box and Quantized Translational Motion
- 5.1 Particle in a Box: One Dimension
- 5.2 Particle in a Box: Two Dimensions
- 5.3 Particle in a Box: Three Dimensions
- 5.4 Application of the 1D PiaB to the Electronic Spectroscopy of Linear ˇ-Conjugated Molecules
- 5.5 Free Versus Confined Particles and the Tunneling Phenomenon
- 5.6 Quantum Behavior
- Exercises
- Part II: Atomic, Molecular, and Crystal Orbitals
- Chapter 6: Hydrogen-like Atomic Wavefunctions: A First Sketch
- Exercises
- Chapter 7: Many-electron Systems and the Pauli Principle
- 7.1 Electrostatic Forces and Potential Energies
- 7.2 Separation of Electronic and Nuclear Degrees of Freedom
- 7.3 The Many-electron Hamiltonian
- 7.4 Electron Correlation Versus Hartree Product
- 7.5 The Pauli Principle
- 7.6 Slater Determinants and the Orbital Model
- 7.7 How to Create a Set of Orthonormal Orbitals
- Exercises
- Chapter 8: Self-consistent Field Orbital Methods
- 8.1 The Energy Expectation Value Calculated with a Slater Determinant
- 8.2 Hartree-Fock Theory
- 8.3 The Self-consistent Field Cycle
- 8.4 Orbital Energies
- 8.5 Spin-restricted Versus Spin-unrestricted Hartree-Fock
- 8.6 Kohn-Sham Density Functional Theory (Very Briefly)
- 8.7 Ab Initio Versus Semiempirical Methods
- Exercises
- Chapter 9: From Atomic Orbitals to Molecular Orbitalsand Chemical Bonds
- 9.1 An Aufbau Procedure for Atomic Orbitals
- 9.2 Molecular Orbitals Formed by Linear Combinations of Basis Functions
- 9.3 Atomic Orbital-like Basis Functions
- 9.4 Non-AO Basis Sets