NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]
2315	4.32	308.2
2136	4.682	515.8
2069	4.833	111.9
2008	4.98	59.55
1937	5.163	103
1791	5.583	429.9
1732	5.774	476.2
1689	5.921	852.2
1663	6.013	265.8
1648	6.068	553.4
1526	6.553	130.8
1500	6.667	84.08
1443	6.93	119.5
1377	7.262	133.6
1338	7.474	265.9
1274	7.849	365.6
1258	7.949	126.2
1239	8.071	525.8
1152	8.681	122.9
911	10.98	50.68
885	11.3	227.8
839	11.92	135.9
782	12.79	137.5
764	13.09	284
734	13.62	351.8
720	13.89	603.8
717	13.95	488.4
698	14.33	23.78
692	14.45	13.25
675	14.81	6.027
665	15.04	3.486
651	15.36	28.76
626	15.97	68.86
613	16.31	77.79
588	17.01	530.1
578	17.3	94.59
574	17.42	128.9
540	18.52	92.52
535	18.69	102.3
526	19.01	38.48
522	19.16	30.12

Laboratory Spectrum

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This spectrum was measured using the matrix isolation technique. Samples are prepared by co-deposition of the PAH in the gaseous state with an overabundance of argon onto a cold CsI window suspended in a high vacuum chamber (p ~ 10-8 mtorr). The CsI window temperature is held between 10 and 15 K for the duration of the experiment. The infrared spectrum of the cold CsI window is recorded prior to (I₀) and immediately after sample deposition (I_n). The absorbance spectrum for a neutral, matrix isolated PAH is log(I_n/I₀).

By irradiating this matrix with ultraviolet radiation from a microwave powered hydrogen discharge lamp produces ionized PAHs. The infrared spectrum is again measured (I_i), now having absorption bands due to both the neutral and ionized PAH. This absorbance spectrum (log (I/I_i)) is compared with that of the neutral PAH. Most of the new bands produced by ultraviolet irradiation are due to the ionized form of the PAH. See the provided reference for the specific details regarding the data presented here. In some cases a few bands near 1600 cm^-1 may be due to H₂O.

Note(s):

The reported total integrated absorption cross-section for the CH_str band located around 3000 cm^-1 (3.3 μm) was established by disregarding any substructure seen in the band and simply integrating the entire feature, including any close-by bands.
Dibenzo[jk, a1b1]octacene or dianthraceno-pyrene
This species has known electronic transitions in the IR, see referenced work for details

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A. L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C. W., J., and Allamandola, L. J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS