Thermal properties of diatomic molecules with multi parameter exponential-type potential

IF 1.1 4区工程技术 Q4 Engineering

High Temperatures-high Pressures Pub Date : 2022-01-01 DOI:10.32908/hthp.v51.1247

A. Ghanbari, Raziyeh Birooni

引用次数: 0

Abstract

In this work, we have calculated the thermal properties of H2 and O2 diatomic molecules with multi parameter exponential type potential within the framework of the statistical mechanics. In this regard, using the improved energy spectrum, we have determined the vibrational partition function obtained recently via the path integral formalism. Based on obtained partition function, we find thermodynamic properties of diatomic molecules such as Gibbs free energy, enthalpy and specific heat in constant pressure by the Poisson summation formalism. Also, we have validated our results with experimental data and our results show that there is a good agreement between them. Finally, the average absolute deviations of the calculated data from the experimental data are obtained.

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具有多参数指数型势的双原子分子的热性质

本文在统计力学的框架下，计算了具有多参数指数型势的H2和O2双原子分子的热性质。在这方面，我们利用改进的能谱，确定了最近通过路径积分形式得到的振动配分函数。在得到配分函数的基础上，用泊松求和的形式得到了双原子分子在恒压条件下的吉布斯自由能、焓和比热等热力学性质。并用实验数据验证了我们的结果，结果表明两者之间有很好的一致性。最后，得到了计算数据与实验数据的平均绝对偏差。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

High Temperatures-high Pressures THERMODYNAMICS-MECHANICS

CiteScore

1.00

自引率

9.10%

发文量

期刊介绍： High Temperatures – High Pressures (HTHP) is an international journal publishing original peer-reviewed papers devoted to experimental and theoretical studies on thermophysical properties of matter, as well as experimental and modelling solutions for applications where control of thermophysical properties is critical, e.g. additive manufacturing. These studies deal with thermodynamic, thermal, and mechanical behaviour of materials, including transport and radiative properties. The journal provides a platform for disseminating knowledge of thermophysical properties, their measurement, their applications, equipment and techniques. HTHP covers the thermophysical properties of gases, liquids, and solids at all temperatures and under all physical conditions, with special emphasis on matter and applications under extreme conditions, e.g. high temperatures and high pressures. Additionally, HTHP publishes authoritative reviews of advances in thermophysics research, critical compilations of existing data, new technology, and industrial applications, plus book reviews.