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TheRate Tutorials

Lesson 1 -- k(T) with simple TST

Objective: Calculate thermal rate constants of the hydrogen abstraction by hydroxyl radical at ethane, C2H6 + OH = C2H5 + HOH, using the simple TST method with no tunneling correction.

Lesson 2 -- k(T) with simple TST and Eckart tunneling correction

Objective: Calculate thermal rate constants of the hydrogen abstraction by hydroxyl radical at ethane, C2H6 + OH = C2H5 + HOH, using the simple TST method with Eckart tunneling correction.

Lesson 3 -- k(E) using RRKM

Objective: Calculate rate constant k(E) using RRKM for the isomerization reaction from ethenol (CH2=CH-OH) to aceton (CH3-CHO) at the energy of 1000 kJ/mol.

Lesson 4 -- k(T) using RRKM.

Objective: Calculate rate constant k(T) using RRKM method for the isomerization reaction from ethenol (CH2=CH-OH) to aceton (CH3-CHO) for the temperature range of 300-3000K.

Lesson 5 -- k(T) using the Canonical Variational TST method with Small-Curvature Tunneling correction (CVT/SCT)

Lesson 6 -- k(E) using microcanonical variational TST (muVT)

Lesson 7 -- Keq only

Lesson 8 -- k(E,J) using RRKM method