Fourier transform infrared identification of the ν{sub 5}(σ{sub u}) fundamental of SiC{sub 5}Si

Journal Article · Mon Jul 28 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4890876· OSTI ID:22419943

Lê, T. H.; Rittby, C. M. L.; Graham, W. R. M., ^[1]

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1. Department of Physics and Astronomy, Texas Christian University, Fort Worth, Texas 76129 (United States)

The Fourier transform infrared spectrum of SiC{sub 5}Si was observed by trapping the vapor from the Nd:YAG laser ablation of sintered Si/C rods in solid Ar at ∼20 K. Measurements of {sup 13}C and {sup 29,30}Si isotopic shifts have enabled the identification of the ν{sub 5}(σ{sub u}) vibrational fundamental of the linear isomer of SiC{sub 5}Si at 1590.8 ± 0.2 cm{sup −1}. The results are in excellent agreement with the predictions of density functional theory calculations at the B3LYP/cc-pVDZ level. A second fundamental, ν{sub 4}(σ{sub u}), can only be tentatively identified at 2021.0 cm{sup −1}, because its isotopic shifts are overlapped by absorptions from other species.

• OSTI ID: 22419943
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ABSORPTION
CARBON 13
DENSITY FUNCTIONAL METHOD
FOURIER TRANSFORMATION
INFRARED SPECTRA
ISOMERS
NEODYMIUM LASERS
SILICON 30
SILICON CARBIDES
SOLIDS
SPECTRAL SHIFT