Principles of Quantum Chemistry

Principles of Quantum Chemistry

1st Edition - January 1, 1972

Write a review

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

Purchase options

Purchase options
DRM-free (PDF)
Sales tax will be calculated at check-out

Institutional Subscription

Free Global Shipping
No minimum order

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

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

Ratings and Reviews

Write a review

There are currently no reviews for "Principles of Quantum Chemistry"