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Advanced Theoretical Chemistry

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Advanced Theoretical Chemistry

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.

Physical and Theoretical Chemistry Textbook MapsChemistry
Author
Jack Simons
Publisher
University of Utah
Source
LibreTexts
License
CC BY-NC-SA
Language
EN
Category
Basic Sciences
Read online Download PDF (open licence)
Contents· 52 sections
  1. 01: The Basics of Quantum Mechanics
  2. 1.01: Why Quantum Mechanics is Necessary
  3. 1.02: The Schrodinger Equation and Its Components
  4. 1.03: The Born-Oppenheimer Approximation
  5. 1.04: Free Particle Motions in More Dimensions
  6. 02: Model Problems That Form Important Starting Points
  7. 2.01: Free Electron Model of Polyenes
  8. 2.02: Bands of Orbitals in Solids
  9. 2.03: Densities of States in 1 2 and 3 dimensions
  10. 2.04: Huckel or Tight Binding Theory
  11. 2.05: Hydrogenic Orbitals
  12. 2.06: Electron Tunneling
  13. 2.07: Angular Momentum
  14. 2.08: Rotations of Molecules
  15. 2.09: Vibrations of Molecules
  16. 03: Characteristics of Energy Surfaces
  17. 3.01: Strategies for Geometry Optimization and Finding Transition States
  18. 3.02: Normal Modes of Vibration
  19. 3.03: Intrinsic Reaction Paths
  20. 04: Some Important Tools of Theory
  21. 4.01: Perturbation Theory
  22. 4.02: The Variational Method
  23. 4.03: Linear Variational Method
  24. 4.04: Point Group Symmetry
  25. 4.05: Character Tables
  26. 4.06: Time Dependent Perturbation Theory
  27. 05: An Overview of Theoretical Chemistry
  28. 5.01: What is Theoretical Chemistry About
  29. 5.02: Molecular Structure- Theory and Experiment
  30. 5.03: Chemical Change
  31. 06: Electronic Structure
  32. 6.01: Theoretical Treatment of Electronic Structure
  33. 6.02: Orbitals
  34. 6.03: The Hartree-Fock Approximation
  35. 6.04: Deficiencies in the Single Determinant Model
  36. 6.05: Various Approaches to Electron Correlation
  37. 6.06: The Slater-Condon Rules
  38. 6.07: Molecules Embedded in Condensed Media
  39. 6.08: High-End Methods for Treating Electron Correlation
  40. 6.09: Experimental Probes of Electronic Structure
  41. 6.10: Molecular Orbitals
  42. 07: Statistical Mechanics
  43. 7.01: Collections of Molecules at or Near Equilibrium
  44. 7.02: Monte Carlo Evaluation of Properties
  45. 7.03: Molecular Dynamics Simulations
  46. 7.04: Time Correlation Functions
  47. 7.05: Some Important Applications of Statistical Mechanics
  48. 08: Chemical Dynamics
  49. 8.01: Theoretical Tools for Studying Chemical Change and Dynamics
  50. 8.02: Experimental Probes of Reaction Dynamics
  51. 09: Exercises
  52. 9.01: Solutions