Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band

The profile of the 11.2 μm feature of the infrared (IR) cascade emission spectra of polycyclic aromatic hydrocarbon (PAH) molecules is investigated using a vibrational anharmonic method. Several factors are found to affect the profile including: the energy of the initially absorbed ultraviolet (UV)...

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Veröffentlicht in:	Theoretical chemistry accounts 2021, Vol.140 (9), p.124, Article 124
Hauptverfasser:	Mackie, Cameron J., Candian, Alessandra, Lee, Timothy J., Tielens, Alexander G. G. M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Anharmonicity Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Emission analysis Emission spectra Festschrift in honour of Fernand Spiegelmann Infrared spectra Inorganic Chemistry INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Organic Chemistry Physical Chemistry Polycyclic aromatic hydrocarbons Regular Regular Article Theoretical and Computational Chemistry Vibrational states
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