Quantum Chemistry

3. Auflage 1998
ISBN: 978-1-4933-0150-8
Verlag: Elsevier Science & Technology

Buch, Englisch, 728 Seiten

Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry. It can serve as a primary text in quantum chemistry courses, and enables students and researchers to comprehend the current literature. This third edition has been thoroughly updated and includes numerous new exercises to facilitate self-study and solutions to selected exercises.

* Assumes little initial mathematical or physical sophistication, developing insights and abilities in the context of actual problems
* Provides thorough treatment of the simple systems basic to this subject
* Emphasizes UNDERSTANDING of the techniques and results of modern quantum chemistry
* Treats MO theory from simple Huckel through ab intio methods in current use
* Develops perturbation theory through the topics of orbital interaction as well as spectroscopic selection rules
* Presents group theory in a context of MO applications
* Includes qualitative MO theory of molecular structure, Walsh rules, Woodward-Hoffmann rules, frontier orbitals, and organic reactions
develops MO theory of periodic systems, with applications to organic polymers.

Autoren/Hrsg.

Lowe, John P.

Peterson, Kirk

Inhaltsverzeichnis

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

Classical Waves and the Time-Independent Schrödinger Wave Equation
Quantum Mechanics of Some Simple Systems
The One-Dimensional Harmonic Oscillator
The Hydrogen-like Ion, Angular Momentum, and the Rigid Rotor
Many-Electron Atoms
Postulates and Theorems of Quantum Mechanics
The Variation Method
The Simple Hückel Method and Applications
Matrix Formulation of the Linear Variation Method
The Extended Hückel Method
The SCF-LCAO-MO Method and Extensions
Time-Independent Rayleigh-Schrödinger Perturbation Theory
Group Theory
Qualitative Molecular Orbital Theory
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.