Study on macroscopic thermodynamic properties of ClO molecule based on the improved Hulburt–Hirschfelder potential energy function

Abstract

AbstractThe improved Hulburt–Hirschfelder potential energy function is used as a proposal to emulate the behavior of intramolecular motion of a gas composed of diatomic molecules. In this work, the rovibrational energies of ClO molecule in the ground electronic state are obtained by solving the one‐dimensional Schrödinger equation with the improved Hulburt–Hirschfelder potential energy curve. And then, the molar heat capacities, molar entropies, molar enthalpies and reduced Gibbs free energies of ClO macroscopic gas are calculated by the quantum statistical ensemble theory. The results are compared with those calculated by using RKR potential energy curve from experiment and Morse potential energy function. It is found that the macroscopic thermodynamic properties of ClO calculated by the improved Hulburt–Hirschfelder potential energy function are closer to the experimental values, which provides a new way to calculate the macroscopic thermodynamic quantities of diatomic gas based on molecular microscopic information.