Elementary Molecular Quantum Mechanics : Mathematical Methods and Applications

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 Content: Front Matter , Page iii Copyright , Page iv Dedication , Page v Preface , Pages xix-xx Chapter 1 - Mathematical foundations and approximation methods , Pages 3-68 Chapter 2 - Coordinate systems , Pages 69-86 Chapter 3 - Differential equations in quantum mechanics , Pages 87-150 Chapter 4 - Special functions , Pages 151-214 Chapter 5 - Functions of a complex variable , Pages 215-245 Chapter 6 - Matrices , Pages 247-296 Chapter 7 - Molecular symmetry , Pages 297-322 Chapter 8 - Abstract group theory , Pages 323-379 Chapter 9 - The electron spin , Pages 381-416 Chapter 10 - Angular momentum methods for atoms , Pages 417-445 Chapter 11 - The physical principles of quantum mechanics , Pages 449-465 Chapter 12 - Atomic orbitals , Pages 467-481 Chapter 13 - Variational calculations , Pages 483-532 Chapter 14 - Many-electron wavefunctions and model Hamiltonians , Pages 533-598 Chapter 15 - Valence bond theory and the chemical bond , Pages 599-680 Chapter 16 - Post-Hartree–Fock methods , Pages 681-722 Chapter 17 - Atomic and molecular interactions , Pages 723-788 Chapter 18 - Evaluation of molecular integrals , Pages 789-830 Chapter 19 - Relativistic molecular quantum mechanics , Pages 831-862 Chapter 20 - Molecular vibrations , Pages 863-893 References , Pages 895-909 Author Index , Pages 911-918 Subject Index , Pages 919-932

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