Geometries, molecular Rayleigh scattering, Raman and infrared frequencies of polycyclic aromatic hydrocarbons and subunits of graphite studied by DFT methods
نویسندگان
چکیده
A computational investigation of geometric parameters, infrared (IR) and Raman frequencies as well molecular Rayleigh scattering polycyclic aromatic hydrocarbons (PAHs), used models for subunits larger graphitic materials.
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ژورنال
عنوان ژورنال: Environmental science
سال: 2022
ISSN: ['2634-3606']
DOI: https://doi.org/10.1039/d1ea00105a