Welcome to Prof. Roussel's Chemistry 4000/5000/7000

Foundations of Chemical Kinetics

Lecture slides

Date Lecture slides Files
Sept. 8 Review of basic concepts in kinetics
Sept. 13 The Boltzmann distribution
Sept. 15 Applications of the Boltzmann distribution
Sept. 15 Simple collision theory
Sept. 20 Molecular beam experiments and reactive scattering theory
Sept. 22 Introduction to quantum chemical calculations with Gaussian
Sept. 27 Introduction to potential energy surfaces Potential energy surface for a collinear H + H2 collision
Sept. 29 Statistical treatment of equilibrium
Oct. 4 Transition-state theory: The thermodynamic formalism
Oct. 18 Transition-state theory in practice
Oct. 20 Unimolecular reactions in the gas phase: The Lindemann mechanism
Oct. 25 Unimolecular reactions in the gas phase: RRK(M) theory
Oct. 27 Tunneling corrections Data file: energies along the IRC
Nov. 1 The master equation, IVR and rate equations
Nov. 3 The kinetic Monte Carlo method: single molecule simulations Matlab code for KMC IVR simulation
Nov. 17 The kinetic Monte Carlo method: multi-molecule simulations Matlab code for KMC unimolecular reaction simulation
Nov. 21 Diffusion
Nov. 24 Diffusion-influenced reactions
Nov. 29 Transition-state theory in the solution phase Data from Baliga et al. (1965)
Dec. 1 Kramers theory Matlab code for Langevin equation simulation
Dec. 6 Marcus electron-transfer theory

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