Anharmonicity and the infrared emission spectrum of highly excited polycyclic aromatic hydrocarbons

Chen, Tao; Mackie, Cameron; Candian, Alessandra; Lee, Timothy J.; Tielens, Alexander G.  G.  M.

doi:10.1051/0004-6361/201833731

Anharmonicity and the infrared emission spectrum of highly excited polycyclic aromatic hydrocarbons

Journal Article · Mon Oct 01 00:00:00 EDT 2018 · Astronomy and Astrophysics

DOI:https://doi.org/10.1051/0004-6361/201833731· OSTI ID:1616065

^[1]; Mackie, Cameron ^[2]; Candian, Alessandra ^[2]; Lee, Timothy J. ^[3]; Tielens, Alexander G. G. M. ^[2]

Leiden Univ. (Netherlands); KTH Royal Inst. of Technology, Stockholm (Sweden)
Leiden Univ. (Netherlands)
NASA Ames Research Center (ARC), Moffett Field, Mountain View, CA (United States)

Infrared (IR) spectroscopy is a powerful tool to study molecules in space. A key issue in such analyses is understanding the effect that temperature and anharmonicity have on different vibrational bands, and thus interpreting the IR spectra for molecules under various conditions. We combined second order vibrational perturbation theory and the Wang-Landau random walk technique to produce accurate IR spectra of highly excited polycyclic aromatic hydrocarbons. We fully incorporated anharmonic effects, such as resonances, overtones, combination bands, and temperature effects. The results are validated against experimental results for the pyrene molecule (C₁₆H₁₀). Finally, in terms of positions, widths, and relative intensities of the vibrational bands, our calculated spectra are in excellent agreement with gas-phase experimental data.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); European Union (EU); NWO; Swedish Research Council; National Aeronautic and Space Administration (NASA)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1616065

Journal Information:: Astronomy and Astrophysics, Journal Name: Astronomy and Astrophysics Vol. 618; ISSN 0004-6361

Publisher:: EDP SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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