Module 3: Statistical Thermodynamics

Module 3: Statistical Thermodynamics#

Outline for module 3

  1. M3.D1 The Boltzmann factor and partition functions

    1. The Boltzmann factor: the probability of an energy level

    2. Partition functions: The overall number of states available and it allows us to calculate the normalized probability

    3. Boltzmann distribution: the function of probabilities give us how energy is distributed.

    4. The Boltzmann game

    5. Density of states

    6. How degeneracy affects Boltzmann distributions

  2. M3.D2. Partition functions of atoms

    1. How to calculate a macroscopic property

    2. The partition function of an atom: translational and electronic contributions

    3. Calculations involving atoms: Temperature dependence of partition function

    4. The internal energy of an atomic ideal gas

  3. M3.D3. Thermodynamic properties of molecular ideal gases

    1. Vibrational partition function of a molecule using the harmonic oscillator

    2. Vibrational contribution to the internal energy of a molecular ideal gas

    3. Rotational partition function using the rigid rotor

    4. Rotational contribution to the internal energy of a molecular ideal gas

    5. Total internal energy of a diatomic ideal gas

    6. Heat capacity of an ideal gas. Molecular contributions to heat capacity

    7. Calculating macroscopic thermodynamic properties with PySCF

  4. M3.D4. Thermodynamic potentials for spontaneity and other thermodynamic properties

    1. Ensembles and variables and Thermodynamic potentials for the 2nd law

    2. Calculating thermodynamic potentials using pyscf