arXiv subjects

Xuejuan Yang

Publications and source records attributed to Xuejuan Yang.

22 records · Page 2Linked to original sources

arXiv2017

Polycyclic Aromatic Hydrocarbons with Aliphatic Sidegroups: Intensity Scaling for the C-H Stretching Modes and Astrophysical Implications

The so-called unidentified infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 $μ$m ubiquitously seen in a wide variety of astrophysical regions are generally attributed to polycyclic aromatic hydrocarbon (PAH) molecules. Astronomical PAHs may have an aliphatic component as revealed by the detection in many UIE sources of the aliphatic C-H stretching feature at 3.4 $μ$m. The ratio of the observed intensity of the 3.4 $μ$m feature to that of the 3.3 $μ$m aromatic C-H feature allows one to estimate the aliphatic fraction of the UIE carriers. This requires the knowledge of the intrinsic oscillator strengths of the 3.3 $μ$m aromatic C-H stretch ($A_{3.3}$) and the 3.4 $μ$m aliphatic C-H stretch ($A_{3.4}$). Lacking experimental data on $A_{3.3}$ and $A_{3.4}$ for the UIE candidate materials, one often has to rely on quantum-chemical computations. Although the second-order Moller-Plesset (MP2) perturbation theory with a large basis set is more accurate than the B3LYP density functional theory, MP2 is computationally very demanding and impractical for large molecules. Based on methylated PAHs, we show here that, by scaling the band strengths computed at an inexpensive level (e.g., B3LYP/6-31G*) we are able to obtain band strengths as accurate as that computed at far more expensive levels (e.g., MP2/6-311+G(3df,3pd)).

astro-ph.GA↗

arXiv2016

On the Aliphatic versus Aromatic Content of the Carriers of the "Unidentified" Infrared Emission Features

Although it is generally accepted that the so-called "unidentified" infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 micrometer are characteristic of the stretching and bending vibrations of aromatic hydrocarbon materials, the exact nature of their carriers remains unknown: whether they are free-flying, predominantly aromatic gas-phase molecules, or amorphous solids with a mixed aromatic/aliphatic composition are being debated. Recently, the 3.3 and 3.4 micrometer features which are commonly respectively attributed to aromatic and aliphatic C-H stretches have been used to place an upper limit of ~2\% on the aliphatic fraction of the UIE carriers (i.e. the number of C atoms in aliphatic chains to that in aromatic rings). Here we further explore the aliphatic versus aromatic content of the UIE carriers by examining the ratio of the observed intensity of the 6.2 micrometer aromatic C-C feature (I6.2) to that of the 6.85 micrometer aliphatic C-H deformation feature (I6.85). To derive the intrinsic oscillator strengths of the 6.2 micrometer stretch (A6.2) and the 6.85 micrometer deformation (A6.85), we employ density functional theory to compute the vibrational spectra of seven methylated polycyclic aromatic hydrocarbon molecules and their cations. By comparing I6.85/I6.2 with A6.85/A6.2, we derive the fraction of C atoms in methyl(ene) aliphatic form to be at most ~10\%, confirming the earlier finding that the UIE emitters are predominantly aromatic. We have also computed the intrinsic strength of the 7.25 micrometer feature (A7.25), another aliphatic C-H deformation band. We find that A6.85 appreciably exceeds A7.25. This explains why the 6.85 micrometer feature is more frequently detected in space than the 7.25 micrometer feature.

astro-ph.GA↗

arXiv2016

The C--H Stretching Features at 3.2--3.5 Micrometer of Polycyclic Aromatic Hydrocarbons with Aliphatic Sidegroups

The so-called unidentified infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 micrometer are ubiquitously seen in a wide variety of astrophysical regions. The UIE features are characteristic of the stretching and bending vibrations of aromatic hydrocarbon materials, e.g., polycyclic aromatic hydrocarbon (PAH) molecules. The 3.3 micrometer aromatic C--H stretching feature is often accompanied by a weaker feature at 3.4 micrometer. The latter is often thought to result from the C--H stretch of aliphatic groups attached to the aromatic systems. The ratio of the observed intensity of the 3.3 micrometer aromatic C--H feature to that of the 3.4 micrometer aliphatic C--H feature allows one to estimate the aliphatic fraction of the UIE carriers, provided that the intrinsic oscillator strengths of the 3.3 micrometer aromatic C--H stretch (A3.3) and the 3.4 micrometer aliphatic C--H stretch (A3.4) are known. While previous studies on the aliphatic fraction of the UIE carriers were mostly based on the A3.4/A3.3 ratios derived from the mono-methyl derivatives of small PAH molecules, in this work we employ density functional theory to compute the infrared vibrational spectra of several PAH molecules with a wide range of sidegroups including ethyl, propyl, butyl, and several unsaturated alkyl chains, as well as all the isomers of dimethyl-substituted pyrene. We find that, except PAHs with unsaturated alkyl chains, the corresponding A3.4/A3.3 ratios are close to that of mono-methyl PAHs. This confirms the predominantly-aromatic nature of the UIE carriers previously inferred from the A3.4/A3.3 ratio derived from mono-methyl PAHs.

astro-ph.GA↗

arXiv2008

Progress on multi-waveband observations of supernova remnants

The development of observational techniques has inriched our knowledge of supernova remnants. In this paper, we review the main progresses in the last decade, including new discoveries of supernova remnants and the associated (rare type of) pulsars, nucleosynthesis, the interaction between supernova remnants and molecular clouds, dust in the supernova remnants, shock physics, and cosmic ray accelerations.

astro-ph↗