Description
Quantum Chemistry: Student Edition emphasizes the ground state molecular orbital theory of molecules. This book contains 14 chapters that also cover some aspects of quantum mechanics theory.
The opening chapters deal with some simple, but important, particle systems, allowing the introduction of many basic concepts and definitions of classical physics. The subsequent chapters consider the simple harmonic oscillator, the hydrogenlike ion, and many-electron atoms. Considerable chapters are devoted to the development of methods for performing linear variational calculations. These methods require solving a determinantal equation for its roots, and then solving a set of simultaneous homogeneous equations for coefficients. The closing chapters explore the concept and application of group theory and the qualitative molecular orbital theory.
This book is of great value to organic, inorganic, and physical chemists, as well as to undergraduate or graduate chemistry students.
Chapter
Chapter 2. Quantum Mechanics of Some Simple Systems
pp.:
45 – 79
Chapter 3. The One-Dimensional Harmonic Oscillator
pp.:
79 – 95
Chapter 4. The Hydrogenlike Ion
pp.:
95 – 126
Chapter 5. Many-Electron Atoms
pp.:
126 – 154
Chapter 6. Postulates and Theorems of Quantum Mechanics
pp.:
154 – 169
Chapter 7. The Variation Method
pp.:
169 – 221
Chapter 8. The Simple Hückel Method and Applications
pp.:
221 – 286
Chapter 9. Matrix Formulation of the Linear Variation Method
pp.:
286 – 302
Chapter 10. The Extended Hückel Method
pp.:
302 – 328
Chapter 11. The SCF–LCAO–MO Method and Extensions
pp.:
328 – 366
Chapter 12. Time-Independent Rayleigh-Schrödinger Perturbation Theory
pp.:
366 – 400
Chapter 13. Group Theory
pp.:
400 – 456
Chapter 14. Qualitative Molecular Orbital Theory
pp.:
456 – 502
Appendix I. Useful Integrals
pp.:
502 – 504
Appendix 2. Determinants
pp.:
504 – 507
Appendix 3. Evaluation of the Coulomb Repulsion Integral over Is AOs
pp.:
507 – 512
Appendix 4. Some Characteristics of Solutions of the Linear Variation Procedure
pp.:
512 – 517
Appendix 5. The Pairing Theorem
pp.:
517 – 519
Appendix 6. Hückel Molecular Orbital Energies, Coefficients, Electron Densities, and Bond Orders for Some Simple Molecules
pp.:
519 – 528
Appendix 7. Derivation of the Hartree–Fock Equation
pp.:
528 – 539
Appendix 8. The Virial Theorem for Atoms and Diatomic Molecules
pp.:
539 – 544
Appendix 9. Details1 of the Solution of the Matrix Equation HC = SCE
pp.:
544 – 557
Appendix 10. Computer Program Listings
pp.:
557 – 571
Appendix 11. Bra-Ket Notation
pp.:
571 – 573
Appendix 12. Values of Some Useful Constants and Conversion Factors
pp.:
573 – 577
Appendix 13. Group Theoretical Charts and Tables
pp.:
577 – 591
Appendix 14. Hints for Solving Selected Problems
pp.:
591 – 593
Appendix 15. Answers to Selected Problems
pp.:
593 – 614