| Autor: |
Kinzer, R. E., Rittby, C. M .L., Graham, W. R. M. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 11/14/2008, Vol. 129 Issue 18, p184309, 7p, 2 Diagrams, 4 Charts, 3 Graphs |
| Abstrakt: |
Fourier transform infrared spectra of fanlike (C2v) ScC3 have been obtained by trapping the vapor from the Nd:YAG (yttrium aluminum garnet) laser ablation of 13C-enriched graphite and Sc rods in solid Ar at ∼10 K. Three vibrational fundamentals, the ν5(b2)=1478.0 cm-1 asymmetric carbon stretch, the ν3(a1)=557.0 cm-1 symmetric metal-carbon stretch, and the ν1(a1)=1190.7 cm-1 symmetric carbon stretch have been observed for the first time. The measured isotopic spectra are in good agreement with DFT-B3LYP/6-311G(3df,3pd) simulated spectra and indicate a 2A2 ground state rather than 4B1 as suggested by other theoretical calculations. The frequency of the ν3(a1) fundamental is consistent with a frequency of 560±30 cm-1 reported in a photoelectron spectroscopy investigation of ScC3. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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