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Issue 22, 2009
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TD-DFT calculations of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules: implications for the origin of the diffuse interstellar bands?

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Abstract

We report the application of time-dependent density functional theory (TD-DFT) to the calculation of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules. The hydrogen atoms lie on the periphery of the PAH structure and those considered here may be written Hn-HPAH+, where n is even. It is found, in common with protonated PAH molecules, HPAH+, that some of the electronic transitions fall in the visible spectral region. The implications of the results are discussed in the context of the long-standing enigmatic astronomical problem of the diffuse interstellar absorption bands.

Graphical abstract: TD-DFT calculations of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules: implications for the origin of the diffuse interstellar bands?

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Article information


Submitted
16 Feb 2009
Accepted
19 Mar 2009
First published
21 Apr 2009

Phys. Chem. Chem. Phys., 2009,11, 4458-4464
Article type
Paper

TD-DFT calculations of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules: implications for the origin of the diffuse interstellar bands?

M. Hammonds, A. Pathak and P. J. Sarre, Phys. Chem. Chem. Phys., 2009, 11, 4458
DOI: 10.1039/B903237A

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