Quantum Chemistry

Emphasizing an understanding of the techniques and results of quantum chemistry, this book provides treatment of the simple systems basic to quantum chemistry. It includes numerous exercises to facilitate self-study and solutions to selected exercises. It presents group theory in a context of MO applications.

Klappentext

Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom, many-electron atoms, and principles of quantum mechanics. It then provides thorough treatments of variation and perturbation methods, group theory, ab initio theory, Huckel and extended Huckel methods, qualitative MO theory, and MO theory of periodic systems. Chapters are completed with exercises to facilitate self-study. Solutions to selected exercises are included.

Zusammenfassung

"This new edition is based closely on the already outstanding second edition, with the addition of a co-author and appropriate updating, reworking, and elaboration of the material. The overall quality of this book is on par with the excellent work by Ira N. Leveine, Quantum Chemistry (5th ed., 2000). The authors aim at conceptual understanding as well as mathematical development. The book includes a large and varied set of homework problems, together with hints and brief solutions. A distinctive feature is the inclusion of some multiple-choice questions. Generous numbers of more traditional problems are provided as well. Summing Up: Highly recommended. Upper-division undergraduates through professionals. " --A. Viste, emeritus, Augustana College, CHOICE, September 2006, Vol. 44, No. 1

"The book is very well written and in contrast to many other texts it focuses on the understanding of the concepts. This should provide the reader the knowledge to evaluate the various computation methods, and to make informed choices about specific quantum chemical methods for a given problem. Another attractive feature of this book are the end of chapter problems. In summary, this is an excellent text for a graduate level introduction to quantum chemistry and every teacher of these types of classes should give this text serious consideration." --S. Saebo, Mississippi State University, Starkville, MS, USA, STRUCT CHEM (2006)

Inhalt

Dedication

THE MOLECULAR CHALLENGE

Preface to the Third Edition

Preface to the Second Edition

Preface to the First Edition

Chapter 1: Classical Waves and the Time-Independent Schrödinger Wave Equation

Chapter 2: Quantum Mechanics of Some Simple Systems

Chapter 3: The One-Dimensional Harmonic Oscillator

Chapter 4: The Hydrogenlike Ion, Angular Momentum, and the Rigid Rotor

Chapter 5: Many-Electron Atoms

Chapter 6: Postulates and Theorems of Quantum Mechanics

Chapter 7: The Variation Method

Chapter 8: The Simple Hückel Method and Applications

Chapter 9: Matrix Formulation of the Linear Variation Method

Chapter 10: The Extended Hückel Method

Chapter 11: The SCF-LCAO-MO Method and Extensions

Chapter 12: Time-Independent Rayleigh-Schrödinger Perturbation Theory

Chapter 13: Group Theory

Chapter 14: Qualitative Molecular Orbital Theory

Chapter 15: Molecular Orbital Theory of Periodic Systems

Appendix 1: Useful Integrals

Appendix 2: Determinants

Appendix 3: Evaluation of the Coulomb Repulsion Integral Over 1s AOs

Appendix 4: Angular Momentum Rules

Appendix 5: The Pairing Theorem

Appendix 6: Hückel Molecular Orbital Energies, Coefficients, Electron Densities, and Bond Orders for Some Simple Molecules

Appendix 7: Derivation of the Hartree-Fock Equation

Appendix 8: The Virial Theorem for Atoms and Diatomic Molecules

Appendix 9: Bra-ket Notation

Appendix 10: Values of Some Useful Constants and Conversion Factors

Appendix 11: Group Theoretical Charts and Tables

Appendix 12: Hints for Solving Selected Problems

Appendix 13: Answers to Problems

Index