What You Will Learn

This course covers the fundamentals of chemical kinetics and reaction dynamics. You will explore a variety of core topics, each building on the previous ones to enhance your understanding of reaction rates and mechanisms.

Module 1: Fundamentals of Reaction Rates and Collision Theory

• Learn about the rate of reaction and rate laws.

• Distinguish between elementary and complex reactions.

• Understand the Arrhenius equation and the concept of activation energy.

• Explore the Maxwell-Boltzmann distribution.

• Study the kinetic theory of collisions and its relation to reaction rates.

• Examine reactive cross-sections and collision frequency.

Module 2: Statistical Mechanics for Chemical Kinetics

• Understand Hamiltonian and molecular energy.

• Learn about the Boltzmann distribution.

• Get introduced to partition functions and their types.

• Examine translational, rotational, and vibrational partition functions.

• Explore equilibrium constants derived from partition functions.

Module 3: Transition State Theory (TST): Concepts

• Study the limitations of collision theory.

• Learn about the concept of the activated complex.

• Understand transition states and reaction coordinates.

• Examine potential energy surfaces (PES).

• Explore the dividing surface and reaction flux.

Module 4: Transition State Theory: Derivation and Applications

• Derive the TST rate equation.

• Learn about the Eyring equation.

• Study the thermodynamic formulation of TST.

• Understand collision theory as a special case of TST.

• Examine the assumptions and limitations of TST.

Module 5: Potential Energy Surfaces and Molecular Dynamics

• Explore potential energy surfaces, including minima and transition states.

• Study molecular dynamics trajectories and reaction pathways.

• Understand free energy surfaces and the potential of mean force.

• Learn about the transmission coefficient and recrossing.

Module 6: Unimolecular Reactions and RRKM Theory

• Understand the unimolecular reaction mechanism.

• Learn about the RRK model and RRKM theory.

• Study microcanonical and canonical rate constants.

• Explore density and sum of states.

• Examine the relationship between RRKM and TST.

This structured approach will help you progress from basic concepts of chemical kinetics to more advanced theories and applications. You will practice essential skills throughout the course, enhancing your understanding of how molecular behavior influences reaction rates.