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

Senent, Maria Luisa S

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

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

Language

eng

Handle URL

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

DOI

https://doi.org/10.15278/isms.2023.6913

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