On-line database of the spectral properties of polycyclic aromatic hydrocarbons

Details On-line database of the spectral properties of polycyclic aromatic hydrocarbons On-line database of the spectral properties of polycyclic aromatic hydrocarbons

2007-01-09

arxiv.org/abs/astro-ph/0701254v1

Astronomy and Astrophysics

Astrophysics

Accepted for pubblication in Chem. Phys. (01/01/07)

Scientific paper

10.1016/j.chemphys.2007.01.001

We present an on-line database of computed molecular properties for a large sample of polycyclic aromatic hydrocarbons (PAHs) in four charge states: -1, 0, +1, and +2. At present our database includes 40 molecules ranging in size from naphthalene and azulene (C10H8) up to circumovalene (C66H20). We performed our calculations in the framework of the density functional theory (DFT) and the time-dependent DFT to obtain the most relevant molecular parameters needed for astrophysical applications. For each molecule in the sample, our database presents in a uniform way the energetic, rotational, vibrational, and electronic properties. It is freely accessible on the web at http://astrochemistry.ca.astro.it/database/ and http://www.cesr.fr/~joblin/database/.

Affiliated with

Also associated with

No associations

Rating

On-line database of the spectral properties of polycyclic aromatic 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 On-line database of the spectral properties of polycyclic aromatic hydrocarbons, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and On-line database of the spectral properties of polycyclic aromatic hydrocarbons will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-722487