Probing the spin multiplicity of gas-phase polycyclic aromatic hydrocarbons through their infrared emission spectrum: A theoretical study

2012 ◽  
Vol 137 (6) ◽  
pp. 064303 ◽  
Author(s):  
Cyril Falvo ◽  
Florent Calvo ◽  
Pascal Parneix
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Emission Spectrum ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Theoretical Study ◽  
Infrared Emission ◽  
Spin Multiplicity ◽  
Polycyclic Aromatic

scholarly journals Anharmonicity and the infrared emission spectrum of highly excited polycyclic aromatic hydrocarbons

2018 ◽  
Vol 618 ◽  
pp. A49 ◽  
Author(s):  
Tao Chen ◽  
Cameron Mackie ◽  
Alessandra Candian ◽  
Timothy J. Lee ◽  
Alexander G. G. M. Tielens
Keyword(s):  
Experimental Data ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Ir Spectra ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Temperature Effects ◽  
Infrared Emission ◽  
Polycyclic Aromatic ◽  
Vibrational Bands ◽  
Combination Bands

Aims. Infrared (IR) spectroscopy is a powerful tool to study molecules in space. A key issue in such analyses is understanding the effect that temperature and anharmonicity have on different vibrational bands, and thus interpreting the IR spectra for molecules under various conditions. Methods. We combined second order vibrational perturbation theory and the Wang-Landau random walk technique to produce accurate IR spectra of highly excited polycyclic aromatic hydrocarbons. We fully incorporated anharmonic effects, such as resonances, overtones, combination bands, and temperature effects. Results. The results are validated against experimental results for the pyrene molecule (C16H10). In terms of positions, widths, and relative intensities of the vibrational bands, our calculated spectra are in excellent agreement with gas-phase experimental data.

scholarly journals Molecular growth of PAH-like systems induced by oxygen species: experimental and theoretical study of the reaction of naphthalene with HO (2Π3/2), O (3P), and O2 (3Σ−g)

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38581-38590 ◽  
Author(s):  
Marco Scapinello ◽  
Luca Matteo Martini ◽  
Paolo Tosi ◽  
Andrea Maranzana ◽  
Glauco Tonachini
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Gas Flow ◽  
Theoretical Study ◽  
Oxygen Species ◽  
Polycyclic Aromatic ◽  
Mass Increase

To assess if reactions with oxygen species can induce a mass increase of polycyclic aromatic hydrocarbons, we exposed naphthalene molecules to an oxidative gas flow containing the radicals H and HO (2Π3/2) and the diradicals O (3P) and O2 (3Σ−g).

scholarly journals The Infrared Emission Features and Polycyclic Aromatic Hydrocarbons

1989 ◽  
Vol 135 ◽  
pp. 129-140
Author(s):  
L. J. Allamandola
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Related Species ◽  
Infrared Emission ◽  
Polycyclic Aromatic

The infrared evidence which supports the PAH hypothesis is briefly summarized. Rather than presenting a general discussion of these assignments, this paper focuses on the spectroscopic issues raised by recent observational and experimental developments. These issues include: the position and profile of the “1310” cm−1(“7.7” μm) feature, the position and intensities of the bands in the 910-710 cm−1(11-14 μm) region, the newly detected 1900 cm−1(5.3 μm) band, and the spatial and spectral variations in the 3000 cm−1(3 μm) region as well as in the 12 and 25 μm IRAS bands. It is concluded that the infrared evidence for interstellar PAHs and PAH-related species is compelling.

scholarly journals Study of passive sampling of polycyclic aromatic hydrocarbons in gas phase using Amberlite XAD resins as filling materials of semipermeable membranes

2013 ◽  
Vol 110 ◽  
pp. 494-500 ◽  
Author(s):  
Luis Gustavo T. dos Reis ◽  
Daniel Gallart-Mateu ◽  
Wagner F. Pacheco ◽  
Agustín Pastor ◽  
Miguel de la Guardia ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Passive Sampling ◽  
Semipermeable Membranes ◽  
Filling Materials ◽  
Polycyclic Aromatic ◽  
Xad Resins
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