Quantum Chemistry – John P. Lowe, Kirk A. Peterson – 3rd Edition

Description

’s new edition assumes little mathematical or sophistication and emphasizes an understanding of the techniques and results of . It can serve as a primary text in courses, and enables 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
* Provides thorough treatment of the simple systems basic to this subject
* Emphasizes UNDERSTANDING of the techniques and results of modern quantum
* 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 reactions develops MO theory of periodic systems, with applications to polymers.

Table of Content



  1. Classical Waves and the Time-Independent Schrödinger Wave Equation

  2. Quantum Mechanics of Some Simple Systems

  3. The One-Dimensional Harmonic Oscillator

  4. The Hydrogen-like Ion, Angular Momentum, and the Rigid Rotor

  5. Many-Electron Atoms

  6. Postulates and Theorems of Quantum Mechanics

  7. The Variation Method

  8. The Simple Hückel Method and Applications

  9. Matrix Formulation of the Linear Variation Method

  10. The Extended Hückel Method

  11. The SCF-LCAO-MO Method and Extensions

  12. Time-Independent Rayleigh-Schrödinger Perturbation Theory

  13. Group Theory

  14. Qualitative Molecular Orbital Theory

  15. 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

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