Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 120, Issue 19, Pages 3380-3389Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b01604
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Funding
- Saerree K. and Louis P. Fiedler Chair in chemistry
- Academy of Finland [1139105, 1277993]
- National Science Foundation [CHE-1414466]
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First-principles anharmonic calculations are carried out for the CH stretching vibrations of isolated toluene and compared with the experimental infrared spectra of isotopologues of toluene in a Ne matrix at 3 K and of liquid toluene at room temperature. The calculations use the vibrational self-consistent field method and the B3LYP potential surface. In general, good agreement is found between the calculations and experiments. However, the spectrum of toluene in a Ne matrix is more complicated than that predicted theoretically. This distinction is discussed in terms of matrix-site and resonance effects. Interestingly, the strongest peak in the CH stretching spectrum has similar widths in the liquid phase and in a Ne matrix, despite the very different temperatures. Implications of this observation to the broadening mechanism are discussed. Finally, our results show that the B3LYP potential offers a good description of the anharmonic CH stretching band in toluene, but a proper description of matrix-site and resonance effects remains a challenge.
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