期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4936779
关键词
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资金
- Advanced European Research Council [246976]
- Spinoza award
- Dutch Astrochemistry Network - Netherlands Organization for Scientific Research, NWO
- NWO Exacte Wetenschappen [MP-270-13, MP-264-14]
- NASA [12-APRA12-0107]
- NASA/SETI [NNX12AG96A, NNX15AF45A]
- National Aeronautics and Space Administration through the NASA Astrobiology Institute through the Science Mission Directorate [NNH13ZDA017C]
- European Research Council (ERC) [246976] Funding Source: European Research Council (ERC)
- NASA [19681, NNX12AG96A, NNX15AF45A, 803838] Funding Source: Federal RePORTER
Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons (PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies use the scaled harmonic frequencies for band positions and double harmonic approximation for intensities of species, and then compare these calculated spectra with experimental spectra obtained under matrix isolation conditions. High-resolution gas-phase experimental spectroscopic studies have recently revealed that the double harmonic approximation is not sufficient for reliable spectra prediction. In this paper, we present the anharmonic theoretical spectra of three PAHs: naphthalene, anthracene, and tetracene, computed with a locally modified version of the SPECTRO program using Cartesian derivatives transformed from Gaussian 09 normal coordinate force constants. Proper treatments of Fermi resonances lead to an impressive improvement on the agreement between the observed and theoretical spectra, especially in the C-H stretching region. All major IR absorption features in the full-scale matrix-isolated spectra, the high-temperature gas-phase spectra, and the most recent high-resolution gas-phase spectra obtained under supersonically cooled molecular beam conditions in the CH-stretching region are assigned. (C) 2015 AIP Publishing LLC.
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