@article { ISI:000376417300048,
	title = {Infrared Spectrum of Toluene: Comparison of Anharmonic Isolated-Molecule Calculations and Experiments in Liquid Phase and in a Ne Matrix},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {120},
	year = {2016},
	month = {MAY 19},
	pages = {3380-3389},
	abstract = {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.},
	issn = {1089-5639},
	doi = {10.1021/acs.jpca.6b01604},
	author = {Knaanie, Roie and Sebek, Jiri and Tsuge, Masashi and Myyllys, Nanna and Khriachtchev, Leonid and Rasanen, Markku and Albee, Brian and Potma, Eric O. and R Benny Gerber}
}
