The Infrared Spectra of Very Large, Compact, Highly Symmetric, Polycyclic Aromatic Hydrocarbons (PAHs)
نویسندگان
چکیده
منابع مشابه
The infrared spectra of very large , compact , highly symmetric , polycyclic aromatic hydrocarbons ( PAHs )
The mid-infrared spectra of large PAHs ranging from C54H18 to C130H28 are determined computationally using Density Functional Theory. Trends in the band positions and intensities as a function of PAH size, charge and geometry are discussed. Regarding the 3.3, 6.3 and 11.2 μm bands similar conclusions hold as with small PAHs. This does not hold for the other features. The larger PAH cations and ...
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The mid-IR spectra of six large, irregular PAHs with formulae (C84H24 – C120H36) have been computed using Density Functional Theory (DFT). Trends in the dominant band positions and intensities are compared to those of large, compact PAHs as a function of geometry, size and charge. Irregular edge moieties that are common in terrestrial PAHs, such as bay regions and rings with quartet hydrogens, ...
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ژورنال
عنوان ژورنال: The Astrophysical Journal
سال: 2008
ISSN: 0004-637X,1538-4357
DOI: 10.1086/533424