摘要：Context.The 3.3μm aromatic C–H stretching band of polycyclic aromatic hydrocarbon (PAH) molecules seen in a wide variety of astrophysical regions is often accompanied by a series of weak satellite bands at ∼3.4–3.6μm. One of these sources, IRAS 21282+5050, a planetary nebula, also exhibits a weak band at ∼1.68μm. While the satellite features at ∼3.4–3.6μm are often attributed to the anharmonicities of PAHs, it is not clear whether overtones or combination bands dominate the 1.68μm feature.Aims.In this work, we examine the anharmonic spectra of eight PAH molecules, including anthracene, tetracene, pentacene, phenanthrene, chrysene, benz[a]anthracene, pyrene, and perylene, to explore the origin of the infrared bands in the 1.6–1.7μm wavelength region.Methods.Density functional theory (DFT) in combination with the vibrational second-order perturbation theory (VPT2) was used to compute the anharmonic spectra of PAHs. To simulate the vibrational excitation process of PAHs, the Wang–Landau random walk technique was employed.Results.All the dominant bands in the 1.6–1.7μm wavelength range and in the 3.1–3.5μm C–H stretching region are calculated and tabulated. It is demonstrated that combination bands dominate the 1.6–1.7μm region, while overtones are rare and weak in this region. We also calculate the intensity ratios of the 3.1–3.5μm C–H stretching features to the bands in the 1.6–1.7μm region,I3.1 − 3.5/I1.6 − 1.7, for both ground and vibrationally excited states. On average, we obtain ⟨I3.1 − 3.5/I1.6 − 1.7⟩≈12.6 and ⟨I3.1 − 3.5/I1.6 − 1.7⟩≈17.6 for PAHs at ground states and at vibrationally excited states, respectively.
关键词：enastrochemistrymolecular dataISM: moleculesISM: lines and bandsinfrared: generalmolecular processes
