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 + H_{2} collision 
Sept. 29 
Statistical treatment of equilibrium 

Oct. 4 
Transitionstate theory: The thermodynamic formalism 

Oct. 18 
Transitionstate 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: multimolecule simulations 
Matlab code for KMC
unimolecular reaction simulation 
Nov. 21 
Diffusion 

Nov. 24 
Diffusioninfluenced reactions 

Nov. 29 
Transitionstate theory in the solution phase 
Data from Baliga et al. (1965) 
Dec. 1 
Kramers theory 
Matlab code for Langevin equation
simulation 
Dec. 6 
Marcus electrontransfer theory 
