Converged vibrational energy levels and quantum mechanical vibrational partition function of ethane.
The vibrational partition function of ethane is calculated in the temperature range of 200-600 K using well-converged energy levels that were calculated by vibrational configuration interaction, and the results are compared to the harmonic oscillator partition function. This provides the first test of the harmonic oscillator approximation for a molecule with more than five atoms. The absolute free energies computed by the harmonic oscillator approximation are in error by 0.59-0.62 kcal/mol over the 200-600 K temperature range.
Chakraborty
Arindam
A
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA.
Truhlar
Donald G
DG