Principles of Quantum Chemistry
- 1st Edition - November 14, 2013
- Latest edition
- Author: David V. George
- Language: English
- Hardback ISBN:9 7 8 - 0 - 0 8 - 0 1 6 9 2 5 - 5
- Paperback ISBN:9 7 8 - 1 - 4 8 3 2 - 3 3 7 6 - 5
- eBook ISBN:9 7 8 - 1 - 4 8 3 2 - 7 8 5 5 - 1
Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and… Read more
Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems. This book describes chemical bonding and its two specific problems — bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum chemistry; symmetry in chemistry; and molecular-orbital theory are also covered. This publication is recommended for students taking undergraduate and graduate courses in quantum chemistry.
Preface
Chapter 1 Introduction
1-1 The Use of Models in the Sciences
1-2 Mathematics in the Sciences
1-3 Summary of the Book and how to Study it
Chapter 2 The Early Development of Quantum Theory
2-1 Review of the Earliest Work in Quantum Theory
2-2 Quantum Theory
2-3 The Schroedinger Equation
2-4 Interpretation of ψ
2-5 Restrictions on the Wavefunction
Summary
Chapter 3 The Particle-in-a-Box
3-1 Introduction
3-2 The Particle-in-a-Box
3-3 Examination of the Solution of the Particle-in-a-Box Problem
Summary
Exercises
Chapter 4 General Formulation of the Theory of Quantum Mechanics
4-1 Introduction
4-2 Postulates of Quantum Mechanics
4-3 Normalization of the Wavefunction
4-4 Hermiticity of Operators
4-5 Orthogonality of Wavefunctions
4-6 Dirac Notation
4-7 Orthonormality and Completeness of Wavefunctions
4-8 Expansion of Wavefunctions
4-9 Average Values of Observables
4-10 Commutation of Operators
4-11 Quantum Mechanical Meaning of Commutation of Operators
4-12 Heisenberg Uncertainty Principle
4-13 The Hamiltonian Operator
4-14 Schroedinger's Equation for a Stationary State
Summary
Exercises
Chapter 5 The Treatment of Angular Momentum in Quantum Mechanics
5-1 Introduction
5-2 Operators for Angular Momentum
5-3 Eigenvalues of the Angular Momentum Operators
5-4 Treatment of Spin
Summary
Exercises
Chapter 6 Examples of Solutions of Schroedinger Equations
6-1 Introduction
6-2 The Rigid Rotator
6-3 Orthogonality and Normalization of the Solutions of the Rigid Rotator Problem
6-4 The Harmonic Oscillator
6-5 The Hydrogen Atom
Summary
Exercises
Chapter 7 Approximation Methods in Quantum Chemistry
7-1 Introduction
7-2 Variation Method
7-3 Perturbation Theory
Summary
Exercises
Chapter 8 Symmetry in Chemistry
8-1 Introduction
8-2 The Elements of Group Theory
8-3 Molecular Symmetry Operations
8-4 Representation of Groups
8-5 Characters of Representations and Character Tables
8-6 Properties of Irreducible Representations and their Characters
8-7 Relationship of Group Theory to Quantum Chemistry
8-8 The Direct Product
Summary
Exercises
Chapter 9 Many-Electron Atoms
9-1 Introduction
9-2 The Schroedinger Equation for Many-Electron Atoms
9-3 The Independent-Particle Model
9-4 The Helium Atom
9-5 Spin-Orbitals
9-6 Indistinguishable Particles: The Pauli Exclusion Principle
9-7 Wavefunctions for Many-Electron Systems: Slater Determinants
9-8 Periodic System of the Elements
9-9 Angular Momentum of Many-Electron Atoms
9-10 Relative Energies of Atomic States
9-11 Hartree-Fock Self-Consistent Field Method
9-12 Correlation Energy
9-13 Slater-Type Orbitals
Summary
Exercises
Chapter 10 Molecular-Orbital Theory
10-1 Introduction
10-2 The Born-Oppenheimer Approximation
10-3 The Molecular Orbital
10-4 Linear Combination of Atomic Orbitals
10-5 The Hydrogen Molecule Ion
10-6 The Hydrogen Molecule
10-7 MO Theory for more Complex Diatomic Molecules
10-8 Improvements on the Simple MO Method
Summary
Exercises
Chapter 11 Valence-Bond Theory
11-1 Introduction
11-2 The Hydrogen Molecule
11-3 Extension of the Heitler-London Treatment
11-4 Comparison of VB and MO Theory for Hydrogen
11-5 Hybridization of Orbitals and Resonance
Summary
Exercises
Chapter 12 Hückel Molecular-Orbital Theory
12-1 Introduction
12-2 Hückel MO theory
12-3 Ethylene
12-4 Butadiene
12-5 Benzene
12-6 HMO Coefficients and π-Electron Distribution
12-7 Alternant Hydrocarbons
12-8 Use of Molecular Symmetry Properties in HMO Theory
Summary
Exercises
Chapter 13 Bonding in Complexes
13-1 Introduction
13-2 Effect of an Octahedral Ligand Field
13-3 Use of Group Theory
13-4 Correlation Diagrams
13-5 Concluding Remarks
Summary
Exercises
Chapter 14 Spectroscopy
14-1 Introduction
14-2 Time-Dependent Perturbations
14-3 Radiation Theory
14-4 Experimental Spectroscopy
14-5 Pure Rotational Spectra
14-6 Vibration-Rotation Spectra
14-7 Electronic Spectra
Summary
Exercises
References
Bibliography
Index
- Edition: 1
- Latest edition
- Published: November 14, 2013
- Language: English
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