双原子分子
分子
势能
熵(时间箭头)
热力学
化学
配分函数(量子场论)
航程(航空)
物理
计算化学
原子物理学
材料科学
量子力学
复合材料
作者
Hadjer Bakhti,Ahmed Diaf,Mohammed Hachama
标识
DOI:10.1080/00268976.2022.2133752
摘要
This paper computes the vibrational partition function of some diatomic molecules using an improved energy spectrum obtained recently with the q-deformed hyperbolic Scarf-like potential. Compared to the experimental energy curves, this potential proved to represent well the interaction between the atoms in the studied molecules. The related thermodynamic functions are derived for the K2, ScI and Li2 molecules. Results demonstrated that the computed molecular entropy is in very good agreement with the experimental data for a large range of temperature values. In addition, results are given for the ScI molecule for which no experimental entropy values exist. Our results can serve as a reference to experimental studies in chemical physics.
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