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Here we will show you how to calculate thermal energy distribution using MassKinetics program.

1. Load the vibrational frequencies of the molecule (Molecular System, Molecules tab, Freq. Model column)
2. Set the Initial Internal Energy to Thermal at 450K.
3. Set the Initial Kinetic Energy to 450K. Note that, this value does not influence the calculation result.
4. Uncheck the Radiative Energy Transfer (RET) is considered (Radiation Tab) and Consider Collisions (Collisions Tab)
5. Set Numerical Parameters: Maximum Internal Energy to 10 eV and Number of Energy bins to 300.
6. Add a new 2D Graph (Results tab) and set Graph Type to 'Int. Energy Distribution' and set Show Internal Energy Distribution when to "Time" "equals", and click/type in "0"
7. Calculate the Thermal Energy Distribution:

If you wish to calculate the average thermal internal energy, check the 'Average Internal Energy' parameter to calculate (Results tab, Parameters to Calculate GroupBox). After the calculation, the Calculation Results window shows the calculated average internal energy (eV):

Click here to download this MassKinetics project file.