Principles of Quantum Chemistry

Principles of Quantum Chemistry

1st Edition - January 1, 1972

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  • Author: David V. George
  • eBook ISBN: 9781483278551

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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


    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



    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



    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



    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



    Chapter 7 Approximation Methods in Quantum Chemistry

    7-1 Introduction

    7-2 Variation Method

    7-3 Perturbation Theory



    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



    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



    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



    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



    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



    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



    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






Product details

  • No. of pages: 284
  • Language: English
  • Copyright: © Pergamon 1972
  • Published: January 1, 1972
  • Imprint: Pergamon
  • eBook ISBN: 9781483278551

About the Author

David V. George

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