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On-line database of the spectral properties of polycyclic aromatic hydrocarbons | | G. Malloci
; C. Joblin
; G. Mulas
; | | Date: |
9 Jan 2007 | | Abstract: | We present an on-line database of computed molecular properties for a large sample of polycyclic aromatic hydrocarbons (PAHs) in four charge states: -1, 0, +1, and +2. At present our database includes 40 molecules ranging in size from naphthalene and azulene (C10H8) up to circumovalene (C66H20). 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 this http URL and this http URL | | Source: | arXiv, astro-ph/0701254 | | Services: | Forum | Review | PDF | Favorites | |
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