Chemical Physics ( IF 2.3 ) Pub Date : 2018-09-26 , DOI: 10.1016/j.chemphys.2018.09.038 R. Khordad , A. Avazpour , A. Ghanbari
We have considered the improved Tietz potential for diatomic molecules. We have analytically solved the Schrödinger equation for this potential model and derived the analytical expression for the energy spectra. Then, we have analytically obtained the thermodynamic functions for six gaseous substances such as HCl, HF, DF, BBr, CO and NO using the potential model. For this goal, we have calculated mean energy, specific heat, and free energy and compared with experimental data. Our results show that the calculated thermodynamic properties at room temperature are in agreement with experimental data.
中文翻译:
气态物质热力学函数的精确分析计算
我们已经考虑了双原子分子的改进的Tietz势。我们已经对该势能模型进行了解析薛定ding方程,并得出了能谱的解析表达式。然后,我们使用势能模型解析地获得了六种气态物质(如HCl,HF,DF,BBr,CO和NO)的热力学函数。为此,我们计算了平均能量,比热和自由能,并与实验数据进行了比较。我们的结果表明,在室温下计算出的热力学性质与实验数据一致。