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Research Infrastructure

Theoretical Spectral Database of Polycyclic Aromatic Hydrocarbons

Description This infrastructure consists of a database of computed molecular data (electronic ground state energetics and geometry, harmonic vibrational analysis, vertical electronic photo-absorption spectra) for a relatively large sample of Polycyclic Aromatic Hydrocarbons (PAHs), computed in a homogeneous way. These kinds of data are useful for a number of applications ranging from astrophysics (PAHs are widespread in space) to materials science (e.g. OLEDs and organic photoelectric cells may be based on PAHs and their derivatives), to combustion chemistry, atmospheric physics/chemistry, and medicine (PAHs are carcinogenic pollutants resulting from the combustion of hydrocarbons). The database was initially jointly developed by INAF-OAC (Italy) and CNRS-CESR (France) to meet internal research needs for astro-chemistry modelling, then made available to the community at large. It is academic in nature, and as such is supported by INAF-OAC. The data are made publicly available via both a human-friendly web interface and a machine-friendly web service federated to the VAMDC distributed infrastracture. INAF-OAC is part of the VAMDC consortium.
URL http://astrochemistry.oa-cagliari.inaf.it/database/
Status Operational since 2008
Scientific Domains Physical Sciences and Engineering
RI Categorization Databases
Location via della Scienza 5, Selargius, 09047, Sardinia, Italy
MERIL URL http://portal.meril.eu/meril/view/facilitys/15841