Absorption cross sections and local mode analysis for neopentane

Spectra of neopentane, 2,2-dimethylpropane, C(CH3)4, were recorded in the 1200-1650 cm(-1) region by high resolution Fourier transform spectroscopy at the Canadian Light Source (CLS) and converted to ab-sorption cross sections. Samples were at 203, 233, 266 and 294 K with 0, 10, 30 and 100 Torr of nitrogen broadening gas. The previously published cross sections in the CH stretching region (2550-3350 cm(-1)) [JQSRT 251, 107034 (2020)] were recalibrated and checked with two additional spectra recorded at Old Dominion University in the 10 0 0-5000 cm(-1) region. Local mode calculations for the CH stretching modes were carried out, and interactions with the overtones of the CH2 scissor vibrations were included to obtain agreement with experiment.(C) 2022 Elsevier Ltd. All rights reserved.

Automated summary

This passage describes the spectra of neopentane, 2,2-dimethylpropane, C(CH3)4, recorded in the 1200-1650 cm(-1) region by high resolution Fourier transform spectroscopy at the Canadian Light Source (CLS) and converted to absorption cross sections. The samples were at different temperatures and nitrogen pressure. The previously published cross sections in the CH stretching region were recalibrated and checked with additional spectra recorded in a broader frequency range. Local mode calculations were performed for the CH stretching modes, including interactions with the overtones of the CH2 scissor vibrations to achieve agreement with experimental results. (C) 2022 Elsevier Ltd. All rights reserved.