Fourier transform infrared observation and density functional theory study of the AlC3 and AlC3Al linear chains trapped in solid Ar.

Abstract

The vibrational spectra of linear AlC(3) and AlC(3)Al, formed by trapping the products of the dual laser evaporation of aluminum and carbon rods in solid Ar at approximately 10 K, were observed. Fourier transform infrared (FTIR) measurements of (13)C isotopic shifts are in good agreement with the predictions of density functional theory (DFT) B3LYP6-311+G(3df) calculations, enabling the first assignments of the nu(3)(sigma(u)) and nu(4)(sigma(u)) fundamentals of ((3)Sigma(g) (+)) linear AlC(3)Al at 1624.0 and 528.3 cm(-1), respectively, and the nu(2)(sigma) vibrational fundamental of ((2)Pi) linear AlC(3) at 1210.9 cm(-1).

DOI: 10.1063/1.2938380

Cite this paper

@article{Bates2008FourierTI, title={Fourier transform infrared observation and density functional theory study of the AlC3 and AlC3Al linear chains trapped in solid Ar.}, author={S A Bates and C M L Rittby and W R M Graham}, journal={The Journal of chemical physics}, year={2008}, volume={128 23}, pages={234301} }