Вплив оточення на структуру та коливальні спектри кластерів метанолу
The study investigates the influence of the environment on the geometric parameters and IR absorption spectra of small methanol clusters (monomer, dimer, and trimer) using quantum chemical calculations with the DFT method (B3LYP/cc-pVTZ). It is shown that argon atoms affect the structure of the meth...
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| Datum: | 2026 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | Englisch Ukrainisch |
| Veröffentlicht: |
Publishing house "Academperiodika"
2026
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| Schlagworte: | |
| Online Zugang: | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2023825 |
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| Назва журналу: | Ukrainian Journal of Physics |
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Ukrainian Journal of Physics| Zusammenfassung: | The study investigates the influence of the environment on the geometric parameters and IR absorption spectra of small methanol clusters (monomer, dimer, and trimer) using quantum chemical calculations with the DFT method (B3LYP/cc-pVTZ). It is shown that argon atoms affect the structure of the methanol molecule more strongly than methanol molecules do. The main effect of the environment on the structure of methanol molecules consists in the elongation of the C–H and O–H bonds, which manifests itself in the IR spectra as a red shift of the corresponding absorption bands. A comparison of the modeling results for methanol clusters of different sizes demonstrated that the magnitude of the spectral shift decreases with an increasing number of molecules in the cluster. The comparison of the modeling results with experimental data led to the conclusion that this approach is suitable for interpreting the spectra of monohydric alcohols in matrix isolation. |
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| DOI: | 10.15407/ujpe71.1.39 |