In this work, we theoretically predict thermodynamic properties of titanium carbide (TiC). To this end, we have analytically solved the Schrödinger equation with the Morse ring-shaped potential using Pekeris approximation. We have obtained energy eigenvalues for the potential using the generalized parametric Nikiforov–Uvarov (UV) procedure. Using the obtained energy eigenvalues, we could analytically determine the partition function of TiC. Then, we have calculated thermodynamic properties of the molecule such as specific heat at constant pressure and volume, entropy, internal energy and enthalpy and compared our results with simulation and experimental data. Our results clarify that the calculated enthalpy for the molecule is in excellent agreement compared to the experimental data in a wide temperature range when we consider the Morse ring-shaped potential. The specific heat at constant volume and internal energy using the Morse ring-shaped potential has good agreement with simulation data. Entropy of TiC molecule is in fairly agreement with experimental. Our theoretical model does not make a good prediction about the specific heat at constant pressure of TiC molecule.

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TiC 热力学函数的理论预测：莫尔斯环势

在这项工作中，我们从理论上预测了碳化钛 (TiC) 的热力学性能。为此，我们使用 Pekeris 近似对具有莫尔斯环形势的薛定谔方程进行了解析求解。我们已经使用广义参数化 Nikiforov-Uvarov (UV) 程序获得了势能的能量特征值。使用获得的能量特征值，我们可以分析确定 TiC 的配分函数。然后，我们计算了分子的热力学性质，例如恒压和恒体积下的比热、熵、内能和焓，并将我们的结果与模拟和实验数据进行了比较。我们的结果表明，当我们考虑莫尔斯环形势时，分子的计算焓与宽温度范围内的实验数据非常吻合。用莫尔斯环势得到的定容比热和内能与模拟数据吻合较好。TiC 分子的熵与实验相当一致。我们的理论模型没有对 TiC 分子在恒压下的比热做出很好的预测。