Astronomy and Astrophysics – Astronomy
Scientific paper
Sep 2006
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006mnras.371l..41t&link_type=abstract
Monthly Notices of the Royal Astronomical Society: Letters, Volume 371, Issue 1, pp. L41-L44.
Astronomy and Astrophysics
Astronomy
5
Astrochemistry, Molecular Data, Ism: Lines And Bands, Ism: Molecules, Infrared: Ism
Scientific paper
The class of compounds known as the all-benzenoid polycyclic aromatic hydrocarbons (ABPAHs) are treated with time-dependent density functional theory (TDDFT) and a modified Hückel theory to determine how large an ABPAH must be before it is found to absorb strongly in the visible region that corresponds to the bluest of the diffuse interstellar bands (DIBs). The first six ABPAHs are treated with TDDFT using the B3LYP functional to determine their excitation energies. A two-parameter Hückel theory is adopted to deal with those systems too large to be addressed with TDDFT. The transitions are calculated and fitted to experimental data. An ABPAH system with 84 carbons and 14 all-benzenoid rings is found to be the first carrier to absorb strongly in the region where DIBs are observed.
Schmidt Timothy W.
Troy Tyler P.
No associations
LandOfFree
A theoretical treatment of the absorption spectra of all-benzenoid hydrocarbons does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with A theoretical treatment of the absorption spectra of all-benzenoid hydrocarbons, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A theoretical treatment of the absorption spectra of all-benzenoid hydrocarbons will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-953918