Quantum Chemistry, Third Edition

We have attempted to improve and update this text while retaining the features that make it unique, namely, an emphasis on physical understanding, and the ability to estimate, evaluate, and predict results without blind reliance on computers, while still maintaining rigorous connection to the mathematical basis for quantum chemistry. We have inserted into most chapters examples that allow important points to be emphasized, clarified, or extended. This has enabled us to keep intact most of the conceptual development familiar to past users. In addition, many of the chapters now include multiple choice questions that students are invited to solve in their heads. This is not because we think that instructors will be using such questions. Rather it is because we find that such questions permit us to highlight some of the definitions or conclusions that students often find most confusing far more quickly and effectively than we can by using traditional problems. Of course, we have also sought to update material on computational methods, since these are changing rapidly as the field of quantum chemistry matures.

This book is written for courses taught at the first-year graduate/senior undergraduate levels, which accounts for its implicit assumption that many readers will be relatively unfamiliar with much of the mathematics and physics underlying the subject. Our experience over the years has supported this assumption; many chemistry majors are exposed to the requisite mathematics and physics, yet arrive at our courses with poor understanding or recall of those subjects. That makes this course an opportunity for such students to experience the satisfaction of finally seeing how mathematics, physics, and chemistry are intertwined in quantum chemistry. It is for this reason that treatments of the simple and extended Huckel methods continue to appear, even though these are no longer the methods of choice for serious computations. These topics nevertheless form the basis for the way most non-theoretical chemists understand chemical processes, just as we tend to think about gas behavior as “ideal, with corrections.”


Preface to the Third Edition
Preface to the Second Edition
Preface to the First Edition

1. Classical Waves and the Time-Independent Schrodinger Wave Equation
2. Quantum Mechanics of Some Simple Systems
3. The One-Dimensional Harmonic Oscillator
4. The Hydrogenlike Ion, Angular Momentum, and the Rigid Rotor
5. Many-Electron Atoms
6. Postulates and Theorems of Quantum Mechanics
7. The Variation Method
8. The Simple Hiickel Method and Applications
9. Matrix Formulation of the Linear Variation Method
10. The Extended HUckel Method
11. The SCF-LCAO-MO Method and Extensions
12. Time-Independent Rayleigh-Schrodinger Perturbation Theory
13. Group Theory
14. Qualitative Molecular Orbital Theory
15. Molecular Orbital Theory of Periodic Systems

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