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

By Giuliano Malloci, Christine Joblin, Giacomo Mulas. 2007

158 citations recorded by the source corpus.

Abstract We present an on-line database of computed molecular properties for a large sample of polycyclic aromatic hydrocarbons in four charge states: −1, 0, +1, and +2. At present our database includes 40 molecules ranging in size from naphthalene and azulene (C 10 H 8 ) up to circumovalene (C 66 H 20 ). 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/ .

Subfields: Astronomy and Astrophysics, Atomic and Molecular Physics, and Optics, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/2a61b249e835a97ccdfd91fe92e18d6447561ad1

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Astronomy and Astrophysics

1. E. Peeters
2. L. Allamandola
3. C. Bauschlicher
4. N. Flagey
5. N. Ysard
6. F. Boulanger
7. Jacques Le Bourlot
8. A. Jones

In Atomic and Molecular Physics, and Optics

1. E. Peeters
2. A. Jones

In Spectroscopy

1. E. Peeters
2. C. Bauschlicher
3. L. Allamandola
4. A. Jones
5. A. Tielens

Citations in the corpus

• The global dust SED: tracing the nature and evolution of dust with DustEM (2010, background): “Recently, Draine & Li (2007) (hereafter DL07) added the constraints provided by the extensive theoretical database of Malloci et al. (2007) to define a new set of band parameters, both for neutral and cationic PAHs.”
• THE NASA AMES POLYCYCLIC AROMATIC HYDROCARBON INFRARED SPECTROSCOPIC DATABASE: THE COMPUTED SPECTRA (2010, unknown): “This database parallels that described by Malloci et al. (2007), which contains a collection of theoretical spectra and molecular information of 40 PAHs in four different charge states.”
• THE INFRARED SPECTRA OF VERY LARGE IRREGULAR POLYCYCLIC AROMATIC HYDROCARBONS (PAHs): OBSERVATIONAL PROBES OF ASTRONOMICAL PAH GEOMETRY, SIZE, AND CHARGE (2009, background): “…containing about 50 or fewer carbon atoms because large PAHs are not readily available for experimental study and computational techniques for such large systems were not practical (Langhoff 1996; Bauschlicher & Langhoff 1997; Langhoff et al. 1998; Malloci et al. 2007; Pathak & Rastogi 2008).”