Advanced Theoretical Chemistry

by Jack Simons

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This text is intended to provide college science majors with a brief introduction to the field of theoretical chemistry, both in a historical context and as it is practiced today. It is also designed to offer practicing chemists and other scientists perspective about how this field can impact their own.

Description from LibreTexts.

Publisher
University of Utah
Subjects
Chemistry, Physical and Theoretical Chemistry Textbook Maps
Licence
CC BY-NC-SA 4.0, as LibreTexts states it. Non-commercial use only.
Who can read
Tweens profiles and older, judged from its title and subjects

Contents

LibreTexts writes equations in TeX, and here they show as TeX; the PDF has them typeset.

  1. Front Matter
  2. TitlePage
  3. InfoPage
  4. Table of Contents
  5. Licensing
  6. 1: The Basics of Quantum Mechanics
  7. 1.1: Why Quantum Mechanics is Necessary
  8. 1.2: The Schrödinger Equation and Its Components
  9. 1.3: The Born-Oppenheimer Approximation
  10. 1.4: Free Particle Motions in More Dimensions
  11. 2: Model Problems That Form Important Starting Points
  12. 2.1: Free Electron Model of Polyenes
  13. 2.2: Bands of Orbitals in Solids
  14. 2.3: Densities of States in 1, 2, and 3 dimensions
  15. 2.4: Hückel ​or Tight Binding Theory
  16. 2.5: Hydrogenic Orbitals
  17. 2.6: Electron Tunneling
  18. 2.7: Angular Momentum
  19. 2.8: Rotations of Molecules
  20. 2.9: Vibrations of Molecules
  21. 3: Characteristics of Energy Surfaces
  22. 3.1: Strategies for Geometry Optimization and Finding Transition States
  23. 3.2: Normal Modes of Vibration
  24. 3.3: Intrinsic Reaction Paths
  25. 4: Some Important Tools of Theory
  26. 4.1: Perturbation Theory
  27. 4.2: The Variational Method
  28. 4.3: Linear Variational Method
  29. 4.4: Point Group Symmetry
  30. 4.5: Character Tables
  31. 4.6: Time Dependent Perturbation Theory
  32. 5: An Overview of Theoretical Chemistry
  33. 5.1: What is Theoretical Chemistry About?
  34. 5.2: Molecular Structure- Theory and Experiment
  35. 5.3: Chemical Change
  36. 6: Electronic Structure
  37. 6.1: Theoretical Treatment of Electronic Structure
  38. 6.2: Orbitals
  39. 6.3: The Hartree-Fock Approximation
  40. 6.4: Deficiencies in the Single Determinant Model
  41. 6.5: Various Approaches to Electron Correlation
  42. 6.6: The Slater-Condon Rules
  43. 6.7: Molecules Embedded in Condensed Media
  44. 6.8: High-End Methods for Treating Electron Correlation
  45. 6.9: Experimental Probes of Electronic Structure
  46. 6.10: Molecular Orbitals
  47. 7: Statistical Mechanics
  48. 7.1: Collections of Molecules at or Near Equilibrium
  49. 7.2: Monte Carlo Evaluation of Properties
  50. 7.3: Molecular Dynamics Simulations
  51. 7.4: Time Correlation Functions
  52. 7.5: Some Important Applications of Statistical Mechanics
  53. 8: Chemical Dynamics
  54. 8.1: Theoretical Tools for Studying Chemical Change and Dynamics
  55. 8.2: Experimental Probes of Reaction Dynamics
  56. 9: Exercises
  57. 9.1: Solutions
  58. Back Matter
  59. Index
  60. Index
  61. Glossary
  62. Detailed Licensing