Comparative Thermodynamic Properties of the Restricted Rotator and the Harmonic Oscillator

The differences between the thermodynamic properties of the restricted internal rotator and a defined harmonic oscillator are expressed within narrow limits as a function of the single variable V/RT, where V is the height of the restricting potential barrier. As a result, a single table with one column for each of the four thermodynamic functions can be used in conjunction with standard harmonic oscillator tables to give the restricted rotator properties. This approximation is accurate within 0.02 cal./mole/deg. for nearly all cases to which it might be applied, and it is shown to be improbable that rotators will be found for which the error would rise appreciably above this limit. The harmonic oscillator chosen for comparison has a slightly lower frequency than the limiting one approached by the restricted rotator at very high values of V/RT.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/71278/2/JCPSA6-15-6-364-1.pd