Database of computed spectral properties of small carbon clusters Cn (n <= 20)

Details Database of computed spectral properties of small carbon clusters Cn (n <= 20) Database of computed spectral properties of small carbon clusters Cn (n <= 20)

Dec 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007msl..confe.126m&link_type=abstract

"Molecules in Space and Laboratory, meeting held in Paris, France, May 14-18, 2007. Editors: J.L. Lemaire, F. Combes. ISBN: 9782

Astronomy and Astrophysics

Astrophysics

Modelling_Interactions

Scientific paper

Carbon clusters are of great importance in astrochemistry. Some of the diffuse interstellar bands observed in absorption in the visible might be due to carbon clusters but specific identification of species in this class is still controversial. Satellite-based observations (e.g. the forthcoming Herschel mission) open the possibility to search for these molecules in the far-infrared region of the spectrum. To predict reliable synthetic spectra to be compared with observations, both in absorption in the visible, and in emission in the IR, a large amount of fundamental molecular data are needed. Based on our previous experience with PAHs, we are building a database of computed molecular properties of carbon clusters (Cn, n <= 20). We performed our calculations in the framework of (i) density functional theory (DFT) to obtain the electronic ground-state properties, and (ii) time-dependent DFT to evaluate the excitedstate properties. The database includes energetic, rotational, vibrational, and electronic properties. For each cluster the linear and cyclic isomers are considered in the three charge-states -1, 0, and +1. The database is freely accessible on the web at http://astrochemistry.ca.astro.it/database.

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