POLYCYCLIC AROMATIC HYDROCARBONS WITH ARMCHAIR EDGES AND THE 12.7 μm BAND
Abstract
In this Letter, we report the results of density functional theory calculations on medium-sized neutral polycyclic aromatic hydrocarbon (PAH) molecules with armchair edges. These PAH molecules possess strong C-H stretching and bending modes around 3 μm and in the fingerprint region (10-15 μm), and also strong ring deformation modes around 12.7 μm. Perusal of the entries in the NASA Ames PAHs Database shows that ring deformation modes of PAHs are common, although generally weak. Therefore, we propose that armchair PAHs with N{sub C} > 65 are responsible for the 12.7 μm aromatic infrared band in H II regions and discuss the astrophysical implications in the context of the PAH life cycle.
- Authors:
- Publication Date:
- OSTI Identifier:
- 22365365
- Resource Type:
- Journal Article
- Journal Name:
- Astrophysical Journal Letters
- Additional Journal Information:
- Journal Volume: 791; Journal Issue: 1; Other Information: Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2041-8205
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ASTROPHYSICS; DENSITY FUNCTIONAL METHOD; H2 REGIONS; INFRARED SPECTRA; LIFE CYCLE; MOLECULES; POLYCYCLIC AROMATIC HYDROCARBONS
Citation Formats
Candian, A., Tielens, A. G. G. M., and Sarre, P. J., E-mail: candian@strw.leidenuniv.nl. POLYCYCLIC AROMATIC HYDROCARBONS WITH ARMCHAIR EDGES AND THE 12.7 μm BAND. United States: N. p., 2014.
Web. doi:10.1088/2041-8205/791/1/L10.
Candian, A., Tielens, A. G. G. M., & Sarre, P. J., E-mail: candian@strw.leidenuniv.nl. POLYCYCLIC AROMATIC HYDROCARBONS WITH ARMCHAIR EDGES AND THE 12.7 μm BAND. United States. https://doi.org/10.1088/2041-8205/791/1/L10
Candian, A., Tielens, A. G. G. M., and Sarre, P. J., E-mail: candian@strw.leidenuniv.nl. 2014.
"POLYCYCLIC AROMATIC HYDROCARBONS WITH ARMCHAIR EDGES AND THE 12.7 μm BAND". United States. https://doi.org/10.1088/2041-8205/791/1/L10.
@article{osti_22365365,
title = {POLYCYCLIC AROMATIC HYDROCARBONS WITH ARMCHAIR EDGES AND THE 12.7 μm BAND},
author = {Candian, A. and Tielens, A. G. G. M. and Sarre, P. J., E-mail: candian@strw.leidenuniv.nl},
abstractNote = {In this Letter, we report the results of density functional theory calculations on medium-sized neutral polycyclic aromatic hydrocarbon (PAH) molecules with armchair edges. These PAH molecules possess strong C-H stretching and bending modes around 3 μm and in the fingerprint region (10-15 μm), and also strong ring deformation modes around 12.7 μm. Perusal of the entries in the NASA Ames PAHs Database shows that ring deformation modes of PAHs are common, although generally weak. Therefore, we propose that armchair PAHs with N{sub C} > 65 are responsible for the 12.7 μm aromatic infrared band in H II regions and discuss the astrophysical implications in the context of the PAH life cycle.},
doi = {10.1088/2041-8205/791/1/L10},
url = {https://www.osti.gov/biblio/22365365},
journal = {Astrophysical Journal Letters},
issn = {2041-8205},
number = 1,
volume = 791,
place = {United States},
year = {Sun Aug 10 00:00:00 EDT 2014},
month = {Sun Aug 10 00:00:00 EDT 2014}
}
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