DFT study of Interstellar PANH: Vibrational spectra of anionic and cationic variants

Gauri, Devi,; Pathak, Amit; Vats, Akant

doi:10.1016/j.asr.2022.06.023

Cited by 2 publications

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“…35 In order to ascertain the spectroscopic constants for rotational spectroscopy of interstellar N-containing PAHs, the use of DFT is extensive, [24][25][26][27][28] and DFT calculations are also employed substantially to compute the vibrational modes of PAH species. 33,34,[36][37][38][39][40][41] The choice of the level of theory for computing the above-mentioned constants and also for simulating the rotational spectra is based on a benchmark study of rotational spectroscopy of N-and CN-PAHs performed by Vats and Pathak. 24 This study established the accuracy of the computational method, especially for PANHs utilising three different levels of theory, B3LYP/6-311+G(d,p), B3LYP/cc-pVTZ and MP2/6-31G(d,p) on three different molecules, benzonitrile, 1-cyanonaphthalene and quinoline.…”

Section: Methodsmentioning

confidence: 99%

Theoretical microwave spectra of interstellar nitrogen-containing PAHs

Vats¹,

Srivastav²,

Pandey³

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Methodsmentioning

confidence: 99%

Theoretical microwave spectra of interstellar nitrogen-containing PAHs

Vats¹,

Srivastav²,

Pandey³

et al. 2023

Phys. Chem. Chem. Phys.

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Machine learning identified molecular fragments responsible for infrared emission features of polycyclic aromatic hydrocarbons

Meng

Zhang

Liang

et al. 2023

Monthly Notices of the Royal Astronomical Society: Letters

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Machine learning feature importance calculations are used to determine the molecular substructures that are responsible for mid and far-infrared (IR) emission features of neutral polycyclic aromatic hydrocarbons (PAHs). Using the extended-connectivity fingerprint as a descriptor of chemical structure, a random forest model is trained on the spectra of 14,124 PAHs to evaluate the importance of 10,632 molecular fragments for each band within the range of 2.761 to 1172.745 μm. The accuracy of the results is confirmed by comparing them with previously studied unidentified infrared emission (UIE) bands. The results are summarized in two tables available as Supplementary Data, which can be used as a reference for assessing possible UIE carriers. We demonstrate that the tables can be used to explore the relation between the PAH structure and the spectra by discussing about the IR features of nitrogen-containing PAHs and super-hydrogenated PAHs.

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DFT study of Interstellar PANH: Vibrational spectra of anionic and cationic variants

Cited by 2 publications

References 83 publications

Theoretical microwave spectra of interstellar nitrogen-containing PAHs

Theoretical microwave spectra of interstellar nitrogen-containing PAHs

Machine learning identified molecular fragments responsible for infrared emission features of polycyclic aromatic hydrocarbons

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