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

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

Apr 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009pccp...11x4458h&link_type=abstract

Physical Chemistry Chemical Physics, Vol. 11, p. 4458-4464

Physics

Chemical Physics

Polycyclic Aromatic Hydrocarbon, Pah, Diffuse Interstellar Bands, Density Functional Theory, Optical Spectroscopy, Hydrogen, Protonated, Cation

Scientific paper

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.

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