Теоретичнi та експериментальнi дослiдження кластерiв метанолу в низькотемпературних матрицях

• Дата: 2019
• Автори: Chernolevska, Ye. A., Doroshenko, I. Yu., Pogorelov, V. E., Vaskivskyi, Ye. V., Sablinskas, V., Balevicius, V., Isaev, A.
• Формат: Стаття
• Мова: English; Ukrainian
• Опубліковано: Publishing house "Academperiodika" 2019
• Теми: spectroscopy; cluster structure; methanol; matrix isolation; -; спектроскопiя; кластерна структура; метанол; матрична iзоляцiя
• Онлайн доступ: https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019144
• Назва журналу: Ukrainian Journal of Physics

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.