Rate Constant of a surface reaction

[Sidra Firdous]

Dear TAMkin users & Developers,

I would like to know how to use TAMkin to calculate the rate constant of a surface reaction. I have the vibrational frequencies and the ground states for the initial, final and transition states.

For instance, I can use the following script to calculate the thermodynamic quantities of any state (such as a transition state):

#!/usr/bin/python
from tamkin import *

fixed = [2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37]
mobile = [0,1]

molecule = load_molecule_vasp("CONTCAR", "OUTCAR")
# normal mode analysis
nma = NMA(molecule,PHVA(fixed))
# Construct a partition function object with the typical gas phase contributions.
pf = PartFun(nma, [ExtTrans(cp=True,dim=1,mobile=mobile)])

# Write some general information about the molecule
# and the partition function to a file.
pf.write_to_file("partfun.txt")

# Write an extensive overview of the thermodynamic properties to a file:
ta = ThermoAnalysis(pf, [673.15,723.15,773.15,823.15,873.15,923.15,973.15])
ta.write_to_file("thermo.csv")

How can I extend this further to get the actual rate constants (maybe to use in a microkinetic model) of the surface reaction?

Thank you.

Sidra Firdous