FTIR ISOTOPIC AND DFT STUDIES OF SiC$_{5}$ TRAPPED IN SOLID Ar
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Date
2011
Authors
Le, T. H.
Graham, W. R. M.
Journal Title
Journal ISSN
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Publisher
Ohio State University
Abstract
We report here the first results from a Fourier transform infrared (FTIR) and density functional theory (DFT) study on SiC$_{5}$. This species has been produced by ablating a rod made of silicon and graphite powder with a Nd:YAG laser and trapping the products in solid Ar at $\sim$ 15 K. In the only previous observation of SiC$_{5}$, McCarthy \textit{et al}. reported the microwave rotational spectrum nderline{\textbf{538}}, 766 (2000)}. In the present work, extensive FTIR measurements of vibrational frequencies and isotopic shifts from $^{13}$C enrichment and the naturally occurring $^{29,30}$Si isotopes have been compared with the predictions of density functional theory calculations at the B3LYP/cc-pVDZ level. The excellent agreement between experiment and theory has enabled the assignment of the $\nu_{4}(\sigma)$ fundamental of linear SiC$_{5}$ at 936.9 $\pm$ 0.2 cm$^{-1}$. This information may help in identifying SiC$_{5}$ in circumstellar and interstellar environments.
Description
Author Institution: Molecular Physics Laboratory, Department of Physics and Astronomy, Texas Christian University, Fort Worth, TX 76129