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

Ye. A. Chernolevska; I. Yu. Doroshenko; V. E. Pogorelov; Ye. V. Vaskivskyi; V. Sablinskas; V. Balevicius; A. Isaev

doi:10.15407/ujpe60.11.1089

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

Authors

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

DOI:

https://doi.org/10.15407/ujpe60.11.1089

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. A., Doroshenko, I. Y., Pogorelov, V. E., Vaskivskyi, Y. V., 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

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Issue

Vol. 60 No. 11 (2015)

Section

Atoms and molecules

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