Influence of Argon Environment on Methyl Alcohol Monomer
Year: 2024
Type: conference-paper
Abstract: Geometry optimization of methanol monomer and trimer in vacuum, as well as in methanol and argon environments, was performed using methods of quantum-chemical simulation (DFT, B3LYP/cc-pVTZ level of theory). It is shown that the influence of the argon or methanol environmenton the structure of methanol molecules presents as an increase in the length of C – H and O – H bonds. The calculated frequencies of IR absorption bands for three different environments show that the effect of the environment is manifested as ared shift of the corresponding spectral bands. Moreover, the argon environment has a stronger effect on the structure and vibrational spectra of methanol clusters than the methanol environment.
Author: Nekboyev, Asqar
Institution: Karshi State University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7221340468