DFT study of five-membered ring PAHs

This work reports a ‘Density Functional Theory’ (DFT) calculation of PAH molecules with a five-member ring to determine the expected region of infrared features. It is highly possible that fullerene molecule might be originated from five-membered ring PAH molecules in the ISM. Effect of ionization a...

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Bibliographic Details
Published in:Planetary and space science 2020-04, Vol.183, p.104593, Article 104593
Main Authors: Devi, Gauri, Buragohain, Mridusmita, Pathak, Amit
Format: Article
Language:English
Subjects:
Astrochemistry
Interstellar molecules
IR spectra
PAH
Unidentified infrared bands
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Summary:This work reports a ‘Density Functional Theory’ (DFT) calculation of PAH molecules with a five-member ring to determine the expected region of infrared features. It is highly possible that fullerene molecule might be originated from five-membered ring PAH molecules in the ISM. Effect of ionization and protonation on five-membered ring PAH molecule is also discussed. A detail vibrational analysis of five-membered ring PAH molecule has been reported to further compare with observations and to identify any observational counterpart. •Density Functional Theory (DFT) study of the infrared properties of five-membered ring PAHs relating Unidentified Infrared (UIR) emission bands observed in the Interstellar Medium (ISM).•Spectral properties of five-membered ring PAHs are compared with its six-membered ring counterparts.•Five-membered ring at the centre as well as at the edge in the structure are considered.•Relative intensities and scaled frequencies are used to plot a Gaussian.•Normalization has been made same across all the species in order to convert absolute intensities into relative intensities.
ISSN:0032-0633
1873-5088
DOI:10.1016/j.pss.2018.09.003