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arXiv · 1902.10464

DFT study of five-membered ring PAHs

Gauri Devi·Mridusmita Buragohain·Amit Pathak
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Abstract

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.

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Gauri Devi, Mridusmita Buragohain, Amit Pathak. 2019-02-27. DFT study of five-membered ring PAHs. https://doi.org/10.1016/j.pss.2018.09.003

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