Theoretical Spectral Database of Polycyclic Aromatic Hydrocarbons (TSD PAH)
Date of Last update : 2018.09.14 Rivision Request
- Hosting Legal Entity
- National Institute for Astrophysics
- Type Of RI
- via della Scienza 5, Istituto Nazionale di Astrofisica, Osservatorio Astronomico di Cagliari, Selargius, PO: 09047, Sardinia (Italy), Italy(39.282993, 9.131462)
- Coordinating Country
- Life Cycle Status
- Operational since 2008
- Mission and objective
- 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
- Organic chemistry,Atmospheric pollution,Combustion chemistry,Astro-chemistry,Carcinogenics
- RI Category
- Data Archives, Data Repositories and Collections;Databases
- Scientific Domain
- Physics, Astronomy, Astrophysics and Mathematics
- Access WebPage
- 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.
- Data access
Access to data computed in a uniform way for a large set of molecules.