15min:
FTIR OBSERVATION AND DFT STUDY OF THE AlC3 and AlC3Al LINEAR CHAINS TRAPPED IN SOLID Ar .

SARAH A. BATES, C. M. L. RITTBY AND W. R. M. GRAHAM, Department of Physics and
Astronomy, Texas Christian University, Fort Worth, TX 76129.

The vibrational spectra of linear AlC3 and AlC3Al were observed after trapping the products of the dual laser evaporation of aluminum and carbon rods in solid Ar at sim10 K. Fourier transform infrared (FTIR) measurements of 13C isotopic shifts are in good agreement with the predictions of density functional theory (DFT) B3LYP/6-311G+(3 df ) calculations and have enabled the first identification of the nu3( sigma u )=1624.0 and nu4( sigma u )=528.3 cm-1 fundamentals of linear AlC3Al and the tentative assignment of the nu2( sigma)=1210.9 cm-1 fundamental of linear AlC3.