Theoretical and Experimental Researches of Methanol Clusters in Low-Temperature Matrices

  • Ye. A. Chernolevska Taras Shevchenko National University of Kyiv
  • I. Yu. Doroshenko Taras Shevchenko National University of Kyiv
  • V. E. Pogorelov Taras Shevchenko National University of Kyiv
  • Ye. V. Vaskivskyi Taras Shevchenko National University of Kyiv
  • V. Sablinskas University of Vilnius
  • V. Balevicius University of Vilnius
  • A. Isaev University of North Carolina
Keywords: spectroscopy, cluster structure, methanol, matrix isolation

Abstract

Molecular vibrational spectra of methanol in argon and nitrogen matrices have been studied. Since methanol belongs to a class of substances with hydrogen bonds, there is a possibility of forming molecular associations and clusters with various numbers of molecules. IR spectra of methanol in Ar and N2 matrices experimentally obtained in the temperature range from 10 to 50 K are compared with the results of computer simulation using the ab initio Car–Parrinello molecular dynamics (CPMD) method. The results obtained for small clusters in model calculations demonstrate a good correlation with experimental data for various matrices at the corresponding temperatures.

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Published
2019-01-10
How to Cite
Chernolevska, Y., Doroshenko, I., Pogorelov, V., Vaskivskyi, Y., Sablinskas, V., Balevicius, V., & Isaev, A. (2019). Theoretical and Experimental Researches of Methanol Clusters in Low-Temperature Matrices. Ukrainian Journal of Physics, 60(11), 1089. https://doi.org/10.15407/ujpe60.11.1089
Section
Atoms and molecules