# Principles of Quantum Chemistry

## 1st Edition

**Authors:**David V. George

**eBook ISBN:**9781483278551

**Imprint:**Pergamon

**Published Date:**1st January 1972

**Page Count:**284

## Description

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.

## Table of Contents

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

## Details

- No. of pages:
- 284

- Language:
- English

- Copyright:
- © Pergamon 1972

- Published:
- 1st January 1972

- Imprint:
- Pergamon

- eBook ISBN:
- 9781483278551