Chemical Physics Letters, Vol.652, 32-35, 2016
The ratios of partition functions at different temperatures -Sensitivity to potential energy shape II
The ratios of partition functions at different temperatures are calculated and its dependence on potential energy shape is analyzed. The role of anharmonicity and non-rigidity of rotations is discussed in the context of the angular frequency and the shape of potential energy curve. A role of inflection point of potential energy curve for the quality of rigid rotor harmonic oscillator and rigid rotor Morse oscillator is elucidated. (C) 2016 Elsevier B.V. All rights reserved.
Keywords:Equilibrium constant;Partition functions;Potential energy curve;Path integral Monte Carlo;Diatomic molecules;Anharmonicity;Inflection point