Infrared Cooling in an Anharmonic Cascade Framework: 2-Cyanoindene, the Smallest Cyano-PAH Identified in Taurus Molecular Cloud-1 DOI Creative Commons
Mark H. Stockett, Vincent J. Esposito, Eleanor K. Ashworth

et al.

ACS Earth and Space Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 4, 2025

Infrared (IR) cooling of polycyclic aromatic hydrocarbon (PAH) molecules is a major radiative stabilization mechanism PAHs present in space and the origin infrared bands (AIBs). Here, we report an anharmonic cascade model master equation framework to IR emission rates spectra energized as function internal energy. The underlying (simple harmonic cascade) for fundamental vibrations has been developed through modeling PAH cations other carboneaous ions measured electrostatic ion storage ring experiments performed under "molecular cloud box" conditions. extension necessitated because cyano-PAHs, recently identified Taurus Molecular Cloud-1 (TMC-1), exhibit strong couplings, which make substantial contributions dynamics. We experimental mid-IR (650–3200 cm–1) absorption spectrum 2-cyanoindene (2CNI), smallest cyano-PAH that TMC-1 its properties. reasonably described by calculations at B3LYP/N07D level theory include resonance polyad matrices, although CN-stretch mode frequency continues be difficult describe. can readily applied neutral or charged also extended competing processes, such recurrent fluorescence isomerization.

Language: Английский

Infrared Cooling in an Anharmonic Cascade Framework: 2-Cyanoindene, the Smallest Cyano-PAH Identified in Taurus Molecular Cloud-1 DOI Creative Commons
Mark H. Stockett, Vincent J. Esposito, Eleanor K. Ashworth

et al.

ACS Earth and Space Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 4, 2025

Infrared (IR) cooling of polycyclic aromatic hydrocarbon (PAH) molecules is a major radiative stabilization mechanism PAHs present in space and the origin infrared bands (AIBs). Here, we report an anharmonic cascade model master equation framework to IR emission rates spectra energized as function internal energy. The underlying (simple harmonic cascade) for fundamental vibrations has been developed through modeling PAH cations other carboneaous ions measured electrostatic ion storage ring experiments performed under "molecular cloud box" conditions. extension necessitated because cyano-PAHs, recently identified Taurus Molecular Cloud-1 (TMC-1), exhibit strong couplings, which make substantial contributions dynamics. We experimental mid-IR (650–3200 cm–1) absorption spectrum 2-cyanoindene (2CNI), smallest cyano-PAH that TMC-1 its properties. reasonably described by calculations at B3LYP/N07D level theory include resonance polyad matrices, although CN-stretch mode frequency continues be difficult describe. can readily applied neutral or charged also extended competing processes, such recurrent fluorescence isomerization.

Language: Английский

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