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The 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.

The local structures and the spin Hamiltonian parameters (SHPs) for Cu2+in (90–x)TeO2–10GeO2–xWO3glasses are theoretically investigated at various WO3concentrations (x=7.5, 15, 22.5 and 30 mol%). Subject to the Jahn-Teller effect, the [CuO6]10−groups are found to experience the small or moderate tetragonal elongation distortions (characterised by the relative tetragonal elongation ratiosρ≈0.35–3.09%) in C4axis. With only three adjusted coefficientsa,bandω, the relevant model parameters (Dq,kandρ) are described by the Fourier type and linear functions, respectively, and the measured concentration dependences of the d–d transition bands and SHPs are reproduced. The maximum ofg∥and the minimum of |A∥| atx=15 mol% are illustrated from the abrupt decrease of the copper–oxygen electron cloud admixtures or covalency and the obvious decline of the copper 3d–3s (4s) orbital admixtures due to the decreasing electron cloud density around oxygen ligands spontaneously bonding with Cu2+and Te4+(W6+), respectively.