FTIR Isotopic and DFT Studies of SiC5 Trapped in Solid Ar

Details FTIR Isotopic and DFT Studies of SiC5 Trapped in Solid Ar FTIR Isotopic and DFT Studies of SiC5 Trapped in Solid Ar

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confemj07l&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

Astronomy and Astrophysics

Astrophysics

Matrix/Condensed Phase

Scientific paper

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 et al. reported the microwave rotational spectrum. 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.
M.C. McCarthy, A.J. Apponi, C.A. Gottlieb, and P. Thaddeus, Astrophys. J. 538, 766 (2000)

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