Elementary Methods of Molecular Quantum Mechanics

**Elementary Methods of 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. \* Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics \* Simplifies all mathematical formulae for the reader \* Provides educational training in basic methodology** Elementary Methods of 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.

* Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics
* Simplifies all mathematical formulae for the reader
* Provides educational training in basic methodology Content: Preface , Pages xv-xvii 1 - Basic Principles of Quantum Mechanics , Pages 1-56 2 - Elementary Matrix Methods , Pages 57-101 3 - The Particle in the Box , Pages 103-116 4 - The Hydrogen-Like System , Pages 117-162 5 - The Variation Method , Pages 163-214 6 - The Electron Spin , Pages 215-254 7 - Many-Electron Wavefunctions: Slater, Hartree-Fock and Related Methods , Pages 255-361 8 - Molecular Symmetry and Group Theoretical Methods , Pages 363-438 9 - Angular Momentum Methods for Atoms , Pages 439-471 10 - Valence Bond Theory and the Chemical Bond , Pages 473-575 11 - Rayleigh-Schroedinger Perturbation Methods for Stationary States , Pages 577-615 12 - Atomic and Molecular Interactions , Pages 617-662 13 - Evaluation of Molecular Integrals over STOs , Pages 663-707 References , Pages 709-716 Author index , Pages 717-722 Subject index , Pages 723-729 This is a teaching book for graduate University students of Chemistry and Physics, where emphasis is placed on methods of Quantum Mechanics from an elementary point of view as applied to the theoretical study of the electronic structure of atoms and molecules and their interactions. The book is not intended as a treatise covering all aspects of applications to Chemistry and to many problems in Molecular Physics, rather to present in the simplest possible way the mathematical machinery needed for a critical understanding of what is implied in the black boxes of the software which is today currently in use by chemists in this area. Many examples and mathematical points are given as Problems at the end of each Chapter, with a hint for their solution. An extensive set of alphabetically ordered references, the Author index and the Subject index complete the book.