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Principles of Quantum Chemistry
- 1st Edition - January 1, 1972
- 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
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Request a sales quotePrinciples 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
- No. of pages: 284
- Language: English
- Edition: 1
- Published: January 1, 1972
- Imprint: Pergamon
- Hardback ISBN: 9780080169255
- Paperback ISBN: 9781483233765
- eBook ISBN: 9781483278551
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