2024ApJ...971..168F

Query : 2024ApJ...971..168F

2024ApJ...971..168F - Astrophys. J., 971, 168 (2024/August-3)

Experimental Determination of the Unusual CH Stretch Frequency of Protonated Fullerenes.

FINAZZI L., ESPOSITO V.J., PALOTAS J., MARTENS J., PEETERS E., CAMI J., BERDEN G. and OOMENS J.

Abstract (from CDS):

We report experimental values for the CH stretch frequencies of the protonated fullerenes C60H+ and C70H+. Anharmonic frequency calculations at the B3LYP/6-31G level of theory, which are independent of empirical scaling factors, reproduce the experimental values to within approximately 5 cm–1. Scaling theoretical harmonic frequencies by applying factors derived for polycyclic aromatic hydrocarbons deviate significantly from the experimentally measured frequency. We attribute this deviation to the unusual hydrocarbon structure that affects the degree of anharmonicity of the CH stretch. This result allows us to propose an original, specific scaling factor of 0.9524 to correct harmonic frequencies of CH stretches of protonated fullerenes calculated at the B3LYP/6-311 + G(d,p) level of theory. The special spectral position of the protonated fullerene CH stretch bands makes it a diagnostic marker that may aid in their detection in the interstellar medium.

Abstract Copyright: © 2024. The Author(s). Published by the American Astronomical Society.

Journal keyword(s): Fullerenes - Infrared spectroscopy - Laboratory astrophysics - Polycyclic aromatic hydrocarbons - Astrochemistry

Simbad objects: 1

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Number of rows : 1
N Identifier Otype ICRS (J2000)
RA 		ICRS (J2000)
DEC 		Mag U Mag B Mag V Mag R Mag I Sp type #ref
1850 - 2026 		#notes
1 NAME Orion Bright Bar reg 05 35 22.30 -05 24 33.0           ~ 1004 0

Query : 2024ApJ...971..168F

Basic data :
NAME Orion Bright Bar -- Region defined in the Sky
Other object types: otypes_help 		reg ()
ICRS coord. (ep=J2000) : 		05 35 22.30 -05 24 33.0 (Optical) [ ] D 2011MNRAS.417..420M
FK4 coord. (ep=B1950 eq=1950) : 		05 32 54.87 -05 26 25.9 [ ]
Gal coord. (ep=J2000) : 		209.04076 -19.37127 [ ]
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NAME Orion Bright Bar NAME Ori Bar NAME Ori Bright Bar NAME Orion Bar

References (1004 between 1850 and 2026) (Total 1004)
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