Fourier transform infrared observation of the ν2 stretching mode of the HCCCO radical in solid Ar J. Chem. Phys. 98, 9251 (1993); 10.1063/1.464405Fourier transform infrared isotopic study of the ν4 and ν5 stretching modes of linear C6 in Ar at 10 K A second stretching fundamental 7 ( u ), of the linear C 9 carbon cluster has been observed for the first time at 1601.0 cm Ϫ1 by means of a Fourier transform infrared investigation of the products of the evaporation of graphite trapped in solid Ar at ϳ10 K. Comparison of the measured isotopic shifts of the single 13 C and single 12 C isotopomers with the predictions of new density functional theory and coupled cluster ab initio calculations carried out as part of this study, conclusively confirms the assignment of the new mode.
Fourier transform infrared observation of the ν2 stretching mode of the HCCCO radical in solid Ar J. Chem. Phys. 98, 9251 (1993); 10.1063/1.464405 Fourier transform infrared isotopic study of the ν4 and ν5 stretching modes of linear C6 in Ar at 10 K J. Chem. Phys. 98, 71 (1993); 10.1063/1.464618Fourier transform far infrared spectroscopy of the ν' 3 vibration of SiC2 in Ar at 10 K The vibrational spectrum of the C s carbon cluster produced by trapping the products of the vacuum-ultraviolet photolysis of2-methyl-l,3-butadiene, or the high-temperature evaporation of graphite in Ar at -10 K, has been analyzed by Fourier-transform spectroscopy and has resulted in the identification for the first time of the second infrared-active stretching mode, V4 (u" ), at 1446.6 cm -I. The assignment is supported by extensive \3C isotopic data, and is in good agreement with the results of ab initio calculations.
A Fourier transform infrared, 13C isotopic study has been made of two previously identified fundamentals, ν4(σu) and ν5(σu), of the linear C7 carbon cluster which, in the present investigation, was formed by trapping the products of the evaporation of graphite in solid Ar at ∼10 K. Measured isotopic shifts were compared with theoretical predictions in order to confirm the assignments as well as to investigate the general quality of such predictions. The shifts for the ν4(σu) mode were found to be highly sensitive to the level of calculation, whereas consistently good agreement between theory and experiment was found for the ν5(σu) mode. This difference in behavior between the two modes is predicted by the isotopic sensitivity index which is shown to be a useful guide for future identifications of vibrational modes based on comparisons between measured and theoretically calculated isotopic shifts.
The vibrational spectrum of the linear C6 cluster produced by trapping the products of the high temperature evaporation of graphite in Ar at ∼10 K has yielded a complete set of measurements of the ν4(σu) and ν5(σu) stretching modes for all possible 13C-substituted isotopomers. The observed isotopomer frequencies are in excellent agreement with the predictions of recent second-order, Mo/ller–Plesset, ab initio calculations.
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