| Autor: |
Mikhail L. Strekalov |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Chemical Physics Impact, Vol 8, Iss , Pp 100444- (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2667-0224 |
| DOI: |
10.1016/j.chphi.2023.100444 |
| Popis: |
The paper reports a closed-form analytical representation of the thermodynamic functions of diatomic molecules in the ground electronic state. For this purpose, analytical formulas for vibrational and rotational partition functions are derived. A rigorous method is proposed for factorizing the vibrational and rotational contributions to the ro-vibrational partition function using an average vibrational quantum number. The behavior of thermodynamic functions as a function of temperature is discussed for carbon monoxide as a test system. The reliability of the analytical method is verified by comparison with experimental data and with the direct summation method, which uses theoretical values of energy levels. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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