相关论文: Anharmonic vibrational spectroscopy of Polycyclic …
We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3 micron CH stretching region of Polycyclic Aromatic Hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the…
Aims. Infrared (IR) spectroscopy is a powerful tool to study molecules in space. A key issue in such analyses is understanding the effect that temperature and anharmonicity have on different vibrational bands, and thus interpreting the IR…
The infrared (IR) emission of polycyclic aromatic hydrocarbons (PAHs) permeates our universe; astronomers have detected the IR signatures of PAHs around many interstellar objects. The IR emission of interstellar PAHs differs from their…
Studying the anharmonicity in the infrared (IR) spectra of polycyclic aromatic hydrocarbons (PAHs) at elevated temperatures is important to understand vibrational features and chemical properties of interstellar dust, especially in the…
Aims. In this work we determine the effects of anharmonicity on the mid-infrared spectra of the linear polycyclic aromatic hydrocarbons (PAHs) naphthalene, anthracene, tetracene and pentacene recorded using the free electron laser FELIX.…
The study of the Aromatic Infrared Bands (AIBs) in astronomical environments has opened interesting spectroscopic questions on the effect of anharmonicity on the infrared (IR) spectrum of hot polycyclic aromatic hydrocarbons (PAHs) and…
Quantifying the effect of anharmonicity on the infrared spectrum of large molecules such as polycyclic aromatic hydrocarbons (PAHs) at high temperature is the focus of a number of theoretical and experimental studies, many of them motivated…
We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to \sim 1500 carbon atoms by evaluating the efficiency of several computational chemistry methodologies. We employ…
Based on theoretical spectra computed using Density Functional Theory we study the properties of Polycyclic Aromatic Hydrocarbons (PAH). In particular using bin-average spectra of PAH molecules with varying number of carbons we investigate…
Aims. We aim to elucidate the spectral changes in the 3 micron region that result from chemical changes in the molecular periphery of polycyclic aromatic hydrocarbons (PAHs) with extra hydrogens (H-PAHs) and methyl groups (Me-PAHs).…
The Interest in polycyclic aromatic hydrocarbons (PAHs) spans numerous fields and infrared spectroscopy is usually the method of choice to disentangle their molecular structure. In order to compute vibrational frequencies, numerous…
Context. The 3.3 $\mu$m 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 ~3.4-3.6 $\mu$m. One of…
We present a new method to accurately describe the ionization fraction and the size distribution of polycyclic aromatic hydrocarbons (PAHs) within astrophysical sources. To this purpose, we have computed the mid-infrared emission spectra of…
Aims. Due to the limitations of current computational technology, the fragmentation and isomerization products of vibrationally-excited polycyclic aromatic hydrocarbon (PAH) molecules and their derivatives are poorly studied. In this work,…
We present a charge distribution based model that computes the infrared spectrum of polycyclic aromatic hydrocarbon (PAH) molecules using recent measurements or quantum chemical calculations of specific PAHs. The model is applied to a…
We introduce a machine learning molecular dynamics (MLMD) approach to calculate the anharmonic infrared (IR) absorption spectra of polycyclic aromatic hydrocarbons (PAHs), key carriers of interstellar aromatic IR bands. This method accounts…
We present gas-phase InfraRed Multiple Photon Dissociation (IRMPD) spectroscopy of cationic phenanthrene, pyrene, and perylene over the 100$-$1700 cm$^{-1}$ (6-95 $\mu$m) spectral range. This range covers both local vibrational modes…
We present a new method to decompose the emission features of polycyclic aromatic hydrocarbons (PAHs) from mid-infrared spectra using theoretical PAH templates in conjunction with modified blackbody components for the dust continuum and an…
The mid-infrared spectra of large PAHs ranging from C54H18 to C130H28 are determined computationally using Density Functional Theory. Trends in the band positions and intensities as a function of PAH size, charge and geometry are discussed.…
The mid-infrared (IR; 5-15~$\mu$m) spectrum of a wide variety of astronomical objects exhibits a set of broad emission features at 6.2, 7.7, 8.6, 11.3 and 12.7 $\mu$m. About 30 years ago it was proposed that these signatures are due to…