Energy Levels and Thermodynamic Properties of the Internal Rotator

To facilitate the calculation of the thermodynamic properties of internal rotators lying outside the limits of available tabulations, methods of determining the energy levels are studied for the purpose of finding the most expeditious route to accurate results. It proves to be unnecessary in any case to calculate many levels from the wave mechanics. A partition function is set up in terms of the correct ground state and a series of approximate levels derived from the old quantum theory, and this is corrected to constancy by the successive substitution of correct levels, starting with the first excited state. A set of levels obtained in this way which gives the correct partition function always leads to correct values of all the thermodynamic properties.To obtain accurate energy levels, the continued fractions of Koehler and Dennison are recommended as most convenient.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/70165/2/JCPSA6-18-4-444-1.pd