FTIR ISOTOPIC AND DFT STUDIES OF SiC$_{5}$ TRAPPED IN SOLID Ar

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2011

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Ohio State University

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We report here the first results from a Fourier transform infrared (FTIR) and density functional theory (DFT) study on SiC5. 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 15 K. In the only previous observation of SiC5, 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 13C enrichment and the naturally occurring 29,30Si 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 ν4(σ) fundamental of linear SiC5 at 936.9 ± 0.2 cm−1. This information may help in identifying SiC5 in circumstellar and interstellar environments.

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Author Institution: Molecular Physics Laboratory, Department of Physics and Astronomy, Texas Christian University, Fort Worth, TX 76129

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