HIGH RESOLUTION INFRARED SPECTRA OF NEOPENTANE: ROVIBRATIONAL ANALYSIS OF BANDS AT 8.3-6.4 μm

Pastorek, Adam

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Description

Title

HIGH RESOLUTION INFRARED SPECTRA OF NEOPENTANE: ROVIBRATIONAL ANALYSIS OF BANDS AT 8.3-6.4 μm

Author(s)

Pastorek, Adam

Contributor(s)

• Boudon, Vincent
• Bernath, Peter F.

Issue Date

2023-06-20

Keyword(s)

Structure determination

Abstract

New high-resolution (0.0014 cm⁻¹) infrared spectra of neopentane (2,2-dimethylpropane) have been recorded at 203 K by use of synchrotron radiation (Canadian Light Source). Spectra were recorded in the IR (8.3-6.4 µm) with 8 m of optical path. Neopentane is a spherical top molecule with Td (tetrahedral) symmetry. A low temperature is favorable for a detailed rotational analysis of its fundamental bands. This study focuses on the analysis of 3 band systems of neopentane. The first system is a dyad consisting of a ν₁₅ fundamental band and a ν₇ + ν₁₉ combination band located at 1472.5 and 1489 cm⁻¹, respectively. The second system is a ν₁₆ fundamental band located at 1369.4 cm⁻¹ with uncertain band origin. The third band system is a dyad of a ν₁₇ fundamental and a ν₈ + ν₁₈ combination band. Only the ν₁₇ fundamental band was analyzed in this last system due to the weaker structure of the combination band. For all spectral simulations and calculations, the 'XTDS' program based on the tensorial formalism by V. Boudon was used. A subprogram 'SPVIEW', paired with XTDS, was used for spectral assignment. A special emphasis will be given to the first dyad located at 1472.5 and 1489 cm⁻¹.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122427

DOI

https://doi.org/10.15278/isms.2023.6724

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