Chemical kinetics and transition state theory

Week 1:

Lecture 1: Rate: the reaction velocity

Lecture 2: Its elementary - rate law equations

Lecture 3: Arrhenius equation: what's the fuss about

Lecture 4: Dance of atoms: from Newton to Hamilton

Lecture 5: Boltzmann distribution: a story of Hamilton, Liouville and Boltzmann

Lecture 6: Maxwell Boltzmann distribution: how fast are molecules moving?

Week 2:

Lecture 7: Kinetic theory of collisions: initial estimate

Lecture 8: Boltzmann distribution and kinetic theory of collisions

Lecture 9: Kinetic theory of collisions: a discussion

Lecture 10: Kinetic theory of collisions: reactive cross section

Lecture 11: Problem solving session 1

Lecture 12: Problem solving session 2

Week 3:

Lecture 13: Kinetic theory of collision and equilibrium constant

Lecture 14: Critique of kinetic theory of collisions

Lecture 15: Transition state theory and partition functions

Lecture 16: Partitioning the partition function

Lecture 17: Translating, rotating and vibrating quantum mechanically

Lecture 18: Partition function and equilibrium constant

Lecture 19: What is a transition state?

Week 4:

Lecture 20: A puzzle: cars on highway

Lecture 21: Transition state theory: derivation 1

Lecture 22: Practical calculation of TST rate

Lecture 23: Calculating TST rate for the reaction H+HBr

Lecture 24: Collision theory as a special case of TST

Lecture 25: TST: an intuitive proof in one dimension

Week 5:

Lecture 26: Rate as a flux across a dividing surface

Lecture 27: Transition state theory: derivation 2 from dynamical perspective

Lecture 28: Discussion of the assumptions of TST

Lecture 29: Thermodynamic formulation of TST

Lecture 30 Problem solving session 3

Lecture 31: Problem solving session 4

Week 6:

Lecture 32: Hills and valleys of potential energy surfaces

Lecture 33: Molecular dynamics: rolling spheres on potential energy surfaces

Lecture 34: Predictions from potential energy surfaces - rotational vs vibrational energies

Lecture 35: Free energy and potential of mean force

Lecture 36: Transmission coefficient and molecualr dynamics

Lecture 37: Problem solving session 5

Week 7:

Lecture 38: Microcanonical rate constant: putting balls in jars

Lecture 39: Microcanonical rate constant: RRK model

Lecture 40: Microcanonical rate constant: magic of Marcus - RRKM model

Lecture 41: Canonical TST from micrononical RRKM model

Lecture 42: Sum and density of states

Week 8:

Lecture 43: Unimolecular decay - revisited

Lecture 44: Unimolecular decay: RRK's approach

Lecture 45: Unimolecular decay: RRKM