Elementary Molecular Quantum Mechanics book cover

Elementary Molecular Quantum Mechanics

Mathematical Methods and Applications

The second edition of Elementary Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations.
This book aims to bridge the gap between the classic Coulson’s Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny’s Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter.

Audience
For students in chemical physics, theoretical and quantum chemistry also graduate students of chemistry/physics and undergraduate students of physical sciences

Hardbound, 1012 Pages

Published: August 2013

Imprint: Elsevier

ISBN: 978-0-444-62647-9

Contents

  • Part 1: Mathematical methods

    1. Mathematical Foundations and Approximation Methods

    2. Coordinate Systems

    3. Differential Equations in Quantum Mechanics

    4. Special Functions

    5. Functions of a Complex Variable

    6. Matrices

    7. Molecular Symmetry

    8. Abstract Group Theory

    9. The Electron Spin

    10. Angular Momentum Methods for Atoms

    Part 2: Applications

    11. The Physical Principles of Quantum Mechanics

    12. Atomic Orbitals

    13. Variational Calculations

    14. Many-Electron Wavefunctions and Model Hamiltonians

    15. Valence Bond Theory and The Chemical Bond

    16. Post-Hartree-Fock Methods

    17. Atomic and Molecular Interactions

    18. Evaluation of Molecular Integrals

    19. Relativistic Molecular Quantum Mechanics

    20. Molecular Vibrations

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