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 |
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| creator | Mackie, Cameron J. Candian, Alessandra Lee, Timothy J. Tielens, Alexander G. G. M. |
| description | 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) photon, the density of vibrational states, the anharmonic nature of the vibrational modes, the relative intensities of the vibrational modes, the rotational temperature of the molecule, and blending with nearby features. Each of these factors is explored independently and influence either the red or blue wing of the 11.2 μm feature. The majority impact solely the red wing, with the only factor altering the blue wing being the rotational temperature. |
| doi_str_mv | 10.1007/s00214-021-02807-z |
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G. M.</creatorcontrib><creatorcontrib>Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Theoretical chemistry accounts</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mackie, Cameron J.</au><au>Candian, Alessandra</au><au>Lee, Timothy J.</au><au>Tielens, Alexander G. G. M.</au><aucorp>Lawrence Berkeley National Lab. 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| subjects | 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 |
| title | Modeling the infrared cascade spectra of small PAHs: the 11.2 μm band |
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