In this work, the harmonic and anharmonic vibrational frequencies of the HCl molecule have been determined by using the density functional theory method. Calculations have been performed at the B3LYP/6-311++G (3dp, 3df) levels of theory. Transitions between energy levels are analyzed in terms of wavenumber. The rotational constants of the HCl molecule, the wavenumbers corresponding to the rotational structure of the P, R, and Q branches in the spectrum, and their relative intensities at temperatures of 100, 200, and 300 K are calculated, and vibrational-rotational spectra are simulated. The vibrational-rotational spectrum of the HCl molecule is obtained in the range of 2600-3100 cm-1. It has been theoretically shown that when the distance between atomic nuclei in the HCl molecule increases compared to the steady state, the R branch in the spectrum, and when it decreases, the P branch is formed. Rotational constants and corresponding frequencies are calculated for each fundamental transition in rotational energy levels. All calculations use empirical and non-empirical methods. For H35Cl and H37Cl molecules, graphs of the number of fundamental transitions (m) in rotational energy levels and the wave number corresponding to these transitions are drawn. It is in good agreement with all scale experiment results. It is verified that the rotational constants (B) corresponding to the general degree of degeneration (2J+1)2 are similar to the values observed in the literature.
| Published in | American Journal of Physics and Applications (Volume 12, Issue 4) |
| DOI | 10.11648/j.ajpa.20241204.12 |
| Page(s) | 78-87 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2024. Published by Science Publishing Group |
Harmonic, Anharmonicity, Statistical Weight, Hydrogen Chloride, Vibrational-Rotational
| [1] | Kaess, M., Easter, J., & Cohn, K. (1998). Visual Basic and Excel in chemical modeling. Journal of Chemical Education, 75(5), 642. |
| [2] | Tellinghuisen, J. (2000). Nonlinear least-squares using microcomputer data analysis programs: KaleidaGraph™ in the physical chemistry teaching laboratory. Journal of Chemical Education, 77(9), 1233. |
| [3] | Polik, W. F., & Schwenz, R. W. (1999). Analysis of the infrared spectra of diatomic molecules. Journal of chemical education, 76(9), 1302. |
| [4] | Zielinski, T. J. (2000). Symbolic Software in the Chemistry Curriculum. Journal of Chemical Education, 77(5), 668. |
| [5] | Ogren, P., Davis, B., & Guy, N. (2001). Curve Fitting, Confidence Intervals and Envelopes, Correlations, and Monte Carlo Visualizations for Multilinear Problems in Chemistry: A General Spreadsheet Approach. Journal of Chemical Education, 78(6), 827. |
| [6] | Feller, S. E., & Blaich, C. F. (2001). Error estimates for fitted parameters: application to hcl/dcl vibrational-rotational spectroscopy. Journal of Chemical Education, 78(3), 409. |
| [7] | Glendening, E. D., & Kansanaho, J. M. (2001). Spektri-sim: Interactive simulation and analysis of the infrared spectra of diatomic molecules. Journal of Chemical Education, 78(6), 824. |
| [8] | Tellinghuisen, J. (2003). Combination differences: victim of false charges?. Journal of Molecular Spectroscopy, 221(2), 244-249. |
| [9] | Salter, C. (2003). A global least-squares fit for absolute zero. Journal of chemical education, 80(9), 1033. |
| [10] | Tellinghuisen, J. (2005). Global Least-Squares Analysis of the IR Rotation–Vibration Spectrum of HCl. Journal of Chemical Education, 82(1), 150. |
| [11] | Barklem, P. S., & Collet, R. (2016). Partition functions and equilibrium constants for diatomic molecules and atoms of astrophysical interest. Astronomy & Astrophysics, 588, A96. |
| [12] | Elyashkevich, M. A. (2021). Atomic and molecular spectroscopy. (Russian). |
| [13] | Fetterolf, M. L. (2007). Enhanced Intensity Distribution Analysis of the Rotational–Vibrational Spectrum of HCl. Journal of chemical education, 84(6), 1062. |
| [14] | Meyer, C. F., & Levin, A. A. (1929). On the absorption spectrum of hydrogen chloride. Physical Review, 34(1), 44. |
| [15] | Larsson, M. (2005, July). Computation of the absorption coefficient for diatomic molecules. In Molecules in the Stellar Environment: Proceedings of IAU Colloquium No. 146 Held at Copenhagen, Denmark, May 24–29, 1993 (pp. 271-281). Berlin, Heidelberg: Springer Berlin Heidelberg. |
| [16] | Mahatme, U. B. (2023). Fundamentals of Molecular Physics. Current Perspective to Physical Science Research, 64. |
APA Style
Nurmurodova, G., Murodov, G., Khujamov, U. (2024). The Mechanism of Formation of the Vibrational-Rotational Spectrum of the HCL Molecule. American Journal of Physics and Applications, 12(4), 78-87. https://doi.org/10.11648/j.ajpa.20241204.12
ACS Style
Nurmurodova, G.; Murodov, G.; Khujamov, U. The Mechanism of Formation of the Vibrational-Rotational Spectrum of the HCL Molecule. Am. J. Phys. Appl. 2024, 12(4), 78-87. doi: 10.11648/j.ajpa.20241204.12
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Download@article{10.11648/j.ajpa.20241204.12,
author = {Gulshan Nurmurodova and Gulomhon Murodov and Utkir Khujamov},
title = {The Mechanism of Formation of the Vibrational-Rotational Spectrum of the HCL Molecule
},
journal = {American Journal of Physics and Applications},
volume = {12},
number = {4},
pages = {78-87},
doi = {10.11648/j.ajpa.20241204.12},
url = {https://doi.org/10.11648/j.ajpa.20241204.12},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpa.20241204.12},
abstract = {In this work, the harmonic and anharmonic vibrational frequencies of the HCl molecule have been determined by using the density functional theory method. Calculations have been performed at the B3LYP/6-311++G (3dp, 3df) levels of theory. Transitions between energy levels are analyzed in terms of wavenumber. The rotational constants of the HCl molecule, the wavenumbers corresponding to the rotational structure of the P, R, and Q branches in the spectrum, and their relative intensities at temperatures of 100, 200, and 300 K are calculated, and vibrational-rotational spectra are simulated. The vibrational-rotational spectrum of the HCl molecule is obtained in the range of 2600-3100 cm-1. It has been theoretically shown that when the distance between atomic nuclei in the HCl molecule increases compared to the steady state, the R branch in the spectrum, and when it decreases, the P branch is formed. Rotational constants and corresponding frequencies are calculated for each fundamental transition in rotational energy levels. All calculations use empirical and non-empirical methods. For H35Cl and H37Cl molecules, graphs of the number of fundamental transitions (m) in rotational energy levels and the wave number corresponding to these transitions are drawn. It is in good agreement with all scale experiment results. It is verified that the rotational constants (B) corresponding to the general degree of degeneration (2J+1)2 are similar to the values observed in the literature.
},
year = {2024}
}
TY - JOUR T1 - The Mechanism of Formation of the Vibrational-Rotational Spectrum of the HCL Molecule AU - Gulshan Nurmurodova AU - Gulomhon Murodov AU - Utkir Khujamov Y1 - 2024/12/03 PY - 2024 N1 - https://doi.org/10.11648/j.ajpa.20241204.12 DO - 10.11648/j.ajpa.20241204.12 T2 - American Journal of Physics and Applications JF - American Journal of Physics and Applications JO - American Journal of Physics and Applications SP - 78 EP - 87 PB - Science Publishing Group SN - 2330-4308 UR - https://doi.org/10.11648/j.ajpa.20241204.12 AB - In this work, the harmonic and anharmonic vibrational frequencies of the HCl molecule have been determined by using the density functional theory method. Calculations have been performed at the B3LYP/6-311++G (3dp, 3df) levels of theory. Transitions between energy levels are analyzed in terms of wavenumber. The rotational constants of the HCl molecule, the wavenumbers corresponding to the rotational structure of the P, R, and Q branches in the spectrum, and their relative intensities at temperatures of 100, 200, and 300 K are calculated, and vibrational-rotational spectra are simulated. The vibrational-rotational spectrum of the HCl molecule is obtained in the range of 2600-3100 cm-1. It has been theoretically shown that when the distance between atomic nuclei in the HCl molecule increases compared to the steady state, the R branch in the spectrum, and when it decreases, the P branch is formed. Rotational constants and corresponding frequencies are calculated for each fundamental transition in rotational energy levels. All calculations use empirical and non-empirical methods. For H35Cl and H37Cl molecules, graphs of the number of fundamental transitions (m) in rotational energy levels and the wave number corresponding to these transitions are drawn. It is in good agreement with all scale experiment results. It is verified that the rotational constants (B) corresponding to the general degree of degeneration (2J+1)2 are similar to the values observed in the literature. VL - 12 IS - 4 ER -
Institute of Engineering Physics, Samarkand State University Named Sharof Rashidov, Samarkand, Uzbekistan
Institute of Engineering Physics, Samarkand State University Named Sharof Rashidov, Samarkand, Uzbekistan
Institute of Engineering Physics, Samarkand State University Named Sharof Rashidov, Samarkand, Uzbekistan
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