Theoretical Chemistry

  1. Statistical Mechanics and Thermodynamics
    1. Foundations of Statistical Mechanics
      1. Microscopic and Macroscopic Descriptions
        1. Macrostates and Microstates
          1. Statistical Ensembles
            1. Ergodic Hypothesis
            2. Phase Space
              1. Classical Phase Space
                1. Quantum Phase Space
                  1. Liouville's Theorem
                    1. Phase Space Volume
                    2. Probability Distributions
                      1. Equal A Priori Probability
                        1. Boltzmann Distribution
                          1. Fermi-Dirac Distribution
                            1. Bose-Einstein Distribution
                          2. Statistical Ensembles
                            1. Microcanonical Ensemble
                              1. Isolated Systems
                                1. Constant Energy
                                  1. Entropy and Temperature
                                  2. Canonical Ensemble
                                    1. Systems in Thermal Contact
                                      1. Boltzmann Factor
                                        1. Canonical Partition Function
                                          1. Temperature Fluctuations
                                          2. Grand Canonical Ensemble
                                            1. Open Systems
                                              1. Chemical Potential
                                                1. Grand Partition Function
                                                  1. Particle Number Fluctuations
                                                  2. Isothermal-Isobaric Ensemble
                                                    1. Constant Temperature and Pressure
                                                      1. Gibbs Ensemble
                                                        1. Volume Fluctuations
                                                      2. Partition Functions
                                                        1. Canonical Partition Function
                                                          1. Definition and Properties
                                                            1. Factorization for Independent Systems
                                                              1. Connection to Thermodynamic Quantities
                                                              2. Molecular Partition Functions
                                                                1. Translational Partition Function
                                                                  1. Rotational Partition Function
                                                                    1. Vibrational Partition Function
                                                                      1. Electronic Partition Function
                                                                        1. Nuclear Partition Function
                                                                        2. Classical Limit
                                                                          1. Correspondence Principle
                                                                            1. High Temperature Approximations
                                                                          2. Thermodynamic Relations
                                                                            1. Internal Energy
                                                                              1. Statistical Definition
                                                                                1. Temperature Dependence
                                                                                2. Entropy
                                                                                  1. Boltzmann's Formula
                                                                                    1. Information Theory Connection
                                                                                    2. Free Energies
                                                                                      1. Helmholtz Free Energy
                                                                                        1. Gibbs Free Energy
                                                                                          1. Grand Potential
                                                                                          2. Chemical Potential
                                                                                            1. Definition and Properties
                                                                                              1. Equilibrium Conditions
                                                                                              2. Fluctuations
                                                                                                1. Energy Fluctuations
                                                                                                  1. Particle Number Fluctuations
                                                                                                    1. Response Functions
                                                                                                  2. Applications to Molecular Systems
                                                                                                    1. Ideal Gases
                                                                                                      1. Monatomic Ideal Gas
                                                                                                        1. Diatomic Molecules
                                                                                                          1. Polyatomic Molecules
                                                                                                          2. Chemical Equilibrium
                                                                                                            1. Equilibrium Constants
                                                                                                              1. Temperature Dependence
                                                                                                                1. Pressure Dependence
                                                                                                                2. Phase Transitions
                                                                                                                  1. First-Order Phase Transitions
                                                                                                                    1. Second-Order Phase Transitions
                                                                                                                      1. Critical Phenomena
                                                                                                                      2. Solutions and Mixtures
                                                                                                                        1. Ideal Solutions
                                                                                                                          1. Regular Solutions
                                                                                                                            1. Activity Coefficients

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                                                                                                                        3. Electronic Structure Theory

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                                                                                                                        5. Computational Chemistry Methods