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. - 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
Autorentext
Professor of Theoretical Chemistry at the Department of Chemistry and Industrial Chemistry, (DCCI) University of Genoa, Italy.
Klappentext
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.
- 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
Inhalt
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