The Infrared Spectra of C96H24, C96H24+, and C96H25+
Open Access
- 10 January 2002
- journal article
- research article
- Published by American Astronomical Society in The Astrophysical Journal
- Vol. 564 (2) , 782-786
- https://doi.org/10.1086/324287
Abstract
The infrared spectra of C96H24, C96H24+, and C96H25+ have been computed using the B3LYP/4-31G approach. The computed spectra show that the 3.3 μm band is sizable for the cations, being about half that of the neutral. Thus, the observation of a 3.3 μm band does not guarantee the presence of neutral polycyclic aromatic hydrocarbons. These calculations give some insight into the interstellar 6.2 μm band.Keywords
This publication has 20 references indexed in Scilit:
- Theoretical Modeling of Infrared Emission from Neutral and Charged Polycyclic Aromatic Hydrocarbons. II.The Astrophysical Journal, 2001
- Theoretical Modeling of Infrared Emission from Neutral and Charged Polycyclic Aromatic Hydrocarbons. I.The Astrophysical Journal, 2001
- The Spacing of the Interstellar 6.2 and 7.7 Micron Emission Features as an Indicator of Polycyclic Aromatic Hydrocarbon SizeThe Astrophysical Journal, 1999
- Simulated Infrared Emission Spectra of Highly Excited Polyatomic Molecules: A Detailed Model of the PAH‐UIR HypothesisThe Astrophysical Journal, 1998
- The calculation of accurate harmonic frequencies of large molecules: the polycyclic aromatic hydrocarbons, a case studySpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 1997
- Theoretical infrared spectra of some model polycyclic aromatic hydrocarbons - Effect of ionizationThe Astrophysical Journal, 1993
- Density-functional thermochemistry. III. The role of exact exchangeThe Journal of Chemical Physics, 1993
- Interstellar polycyclic aromatic hydrocarbons - The infrared emission bands, the excitation/emission mechanism, and the astrophysical implicationsThe Astrophysical Journal Supplement Series, 1989
- Observations of HII Regions and Planetary Nebulae: The Infrared Emission BandsPublished by Springer Nature ,1989
- Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis setsThe Journal of Chemical Physics, 1984