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Theoretical Spectral Database of Polycyclic Aromatic Hydrocarbons (TSD PAH)
Identification
Hosting Legal Entity
National Institute for Astrophysics
Location
via della Scienza 5, Istituto Nazionale di Astrofisica, Osservatorio Astronomico di Cagliari, Selargius, PO: 09047, Sardinia (Italy)
Structure
Type Of RI
Virtual
Coordinating Country
Italy
Status
Status
Current Status:
Operational since 2008
Scientific 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 sciences (e.g. OLEDs and organic photoelectric cells may be based on PAHs and their derivatives), 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-chemical 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.

RI Keywords
Carcinogenics, Combustion chemistry, Organic chemistry, Atmospheric pollution, Astro-chemistry
Classifications
RI Category
Data Archives, Data Repositories and Collections
Databases
Scientific Domain
Physics, Astronomy, Astrophysics and Mathematics
ESFRI Domain
Physical Sciences and Engineering
Services
Data access

Access to data computed in a uniform way for a large set of molecules.

Equipment
Database infrastructure

The data are stored on a local database made publicly available via a web interface. The database is protected against loss of data.

Collaborations
Networks
Virtual Atomic and Molecular Data Center (VAMDC)
Date of last update: 14/09/2018