University of Illinois Urbana-Champaign

THEORETICAL SPECTROSCOPIC STUDY OF ISOPROPYL ALCOHOL (CH₃ − CHOH − CH₃)

Senent, Maria Luisa S

Content Files
6913.pdf
MK07_1.pptx

Permalink

https://hdl.handle.net/2142/122365

Description

Title
THEORETICAL SPECTROSCOPIC STUDY OF ISOPROPYL ALCOHOL (CH₃ − CHOH − CH₃)
Author(s)
Senent, Maria Luisa S
Contributor(s)
Salah, Mohammed
Issue Date
2023-06-19
Keyword(s)
  • Large amplitude motions
  • internal rotation
Abstract
Isopropyl alcohol (CH₃ − CHOH − CH₃) is a non-rigid species of atmospheric and astrophysical interest. We present highly correlated ab initio calculations (CCSD(T)-F12/CVTZ-F12) performed for the study of the FIR region of the spectrum. The molecule can be classified in the MSG G₁₈. It shows three interacting internal rotations corresponding to the two methyl groups and the OH alcoholic group. Torsional energy levels and subcomponents are determined variationally from a three-dimensional potential energy surface. For the classification of the computed levels, we apply symmetry considerations. Final torsional wave-functions denote the relevance of the interactions on the results. Perturbation theory is also used to determine the vibrational corrections of rotational constants. This project has received funding from the European Unions´ Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 872081.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/122365
DOI
https://doi.org/10.15278/isms.2023.6913

Owning Collections

Abstracts & Presentations - 2023 International Symposium on Molecular Spectroscopy PRIMARY