We carried out a principal component analysis (PCA) of the fluxes of five polycyclic aromatic hydrocarbon (PAH) bands at 6.2, 7.7, 8.6, 11.0, and 11.2 $μ$m in the reflection nebula NGC 7023 comprising of the photodissociation region (PDR) and a cavity. We find that only two principal components (PCs) are required to explain the majority of the observed variance in PAH fluxes (98 %). The first PC ($PC_{1}$), which is the primary driver of the variance, represents the total PAH emission. The second PC ($PC_{2}$) is related to the ionization state of PAHs across the nebula. This is consistent with the results of a similar analysis of the PAH emission in NGC 2023. The biplots and the correlations of PCs with the various PAH ratios show that there are two subsets of ionic bands with the 6.2 and 7.7 $μ$m bands forming one subset and the 8.6 and 11.0 $μ$m bands the other. However, the distinction between these subsets is only present in the PDR. We have also carried out a separate PCA analysis of the PAH fluxes, this time only considering variations in the cavity. This shows that in the cavity, $PC_{2}$ is not related to the charge state of PAHs, but possibly to structural molecular changes.
Ubiquitous unidentified infrared emission bands are seen in many astronomical sources. Although these bands are widely, if not unanimously, attributed to the collective emission from polycyclic aromatic hydrocarbons, no single species from this class has been detected in space. We present the discovery of two -CN functionalized polycyclic aromatic hydrocarbons, 1- and 2-cyanonaphthalene, in the interstellar medium aided by spectral matched filtering. Using radio observations with the Green Bank Telescope, we observe both bi-cyclic ring molecules in the molecular cloud TMC-1. We discuss potenti…
In a series of two recent papers, the frequency and size distribution dependence of extinction spectra for astronomical silicate and graphite grains was analyzed by us in the context of MRN type interstellar dust models. These grains were taken to be homogeneous spheres following the power law $(a^{-3.5})$ size distribution which is very much in use. The analytic formulas were obtained for the graphite and silicate grains in wavelength range 1000Å- 22,500Åand their utility was demonstrated. In this paper of the series, we present analytic formulas for the scattering and absorption spectrum of …
Analyses of the polycyclic aromatic hydrocarbon (PAH) feature profiles, especially the 6.2 $μ$m feature, could indicate the presence of nitrogen incorporated in their aromatic rings. In this work, 155 predominantly starburst-dominated galaxies (including HII regions and Seyferts, for example), extracted from the Spitzer/IRS ATLAS project (Hernán-Caballero & Hatziminaoglou 2011), have their 6.2 $μ$m profiles fitted allowing their separation into the Peeters' A, B and C classes (Peeters et al. 2002). 67% of these galaxies were classified as class A, 31% were as class B and 2% as class C. Current…
Polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles are thought to be widespread throughout the Universe, because these classes of molecules are probably responsible for the unidentified infrared bands, a set of emission features seen in numerous Galactic and extragalactic sources. Despite their expected ubiquity, astronomical identification of specific aromatic molecules has proven elusive. We present the discovery of benzonitrile ($c$-C$_6$H$_5$CN), one of the simplest nitrogen-bearing aromatic molecules, in the interstellar medium. We observed hyperfine-resolved t…
The amount of deuterium locked up in polycyclic aromatic hydrocarbons (PAHs) has to date been an uncertain value. We present a near-infrared (NIR) spectroscopic survey of HII regions in the Milky Way, Large Magellanic Cloud (LMC), and Small Magellanic Cloud (SMC) obtained with AKARI, which aims to search for features indicative of deuterated PAHs (PAD or Dn-PAH) to better constrain the D/H ratio of PAHs. Fifty-three HII regions were observed in the NIR (2.5-5 μm), using the Infrared Camera (IRC) on board the AKARI satellite. Through comparison of the observed spectra with a theoretical model o…
We examine the annihilation of positrons on polycyclic aromatic hydrocarbon (PAH) molecules in interstellar medium conditions. We estimate the annihilation rates of positrons on PAHs by a semi-empirical approach. We show that PAHs can play a significant role in the overall galactic positron annihilation picture and use the annihilation rates and INTEGRAL galactic emission measurements to constrain the amount of PAHs present in the ISM. We find an upper limit of 4.6 x 10^-7 for the PAH abundance.
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…
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 extinction term. The primary goal is to obtain robust measurements of the PAH features, which are sensitive to the star formation rate, in a variety of extragalactic environments. We demonstrate the effectiveness of our technique, starting with the simplest Galactic high-latitude clouds to extragalactic systems of ever-increasing complexity, from normal star…
Polycyclic Aromatic Hydrocarbons (PAHs) have long been invoked in the study of interstellar and protostellar sources, but the unambiguous identification of any individual PAH has proven elusive until very recently. As a result, the formation mechanisms for this important class of molecules remain poorly constrained. Here we report the first interstellar detection of a pure hydrocarbon PAH, indene (C$_9$H$_8$), as part of the GBT Observations of TMC-1: Hunting for Aromatic Molecules (GOTHAM) survey. This detection provides a new avenue for chemical inquiry, complementing the existing detections…
We report new properties of the 11 and 12.7 μm emission complexes of polycyclic aromatic hydrocarbons (PAHs) by applying a Gaussian-based decomposition technique. Using high-resolution \textit{Spitzer} Space Telescope data, we study in detail the spectral and spatial characteristics of the 11 and 12.7 μm emission bands in maps of reflection nebulae NGC 7023 and NGC 2023 (North and South) and the star-forming region M17. Profile variations are observed in both the 11 and 12.7 μm emission bands. We identify a neutral contribution to the traditional 11.0 μm PAH band and a cationic contribution to…
We present the AKARI mid-infrared diffuse map of an area of about 4 deg x 3 deg near the Galactic center in the 9 um band. The band intensity is mostly attributed to the aromatic hydrocarbon infrared emissions of carbonaceous grains at wavelengths of 6.2, 7,7, 8.6, and 11.3 um. We detect the 9 um emission structures extending from the Galactic plane up to the latitude of about 2.5 deg, which have spatial correspondence to the molecular loops revealed by the NANTEN 12CO (J=1-0) observations. We find that the surface brightness at 9 um is suppressed near the foot points of the CO loops. The rati…
Infrared observations from the Spitzer Space Telescope archive are used to study the dust component of the interstellar medium in the IC~10 irregular galaxy. Dust distribution in the galaxy is compared to the distributions of H$α$ and [SII] emission, neutral hydrogen and CO clouds, and ionizing radiation sources. The distribution of polycyclic aromatic hydrocarbons (PAH) in the galaxy is shown to be highly non-uniform with the mass fraction of these particles in the total dust mass reaching 4%. PAHs tend to avoid bright HII regions and correlate well with atomic and molecular gas. This pattern…
Thanks to high sensitivity and angular resolution and broad spectral coverage, SPICA will offer a unique opportunity to better characterize the nature of polycyclic aromatic hydrocarbons (PAHs) and very small grains (VSGs), to better use them as probes of astrophysical environments. The angular resolution will enable to probe the chemical frontiers in the evolution process from VSGs to neutral PAHs, to ionized PAHs and to "Grand-PAHs" in photodissotiation regions and HII regions, as a function of G$_0$/n (UV radiation field / density). High sensitivity will favor the detection of the far-IR sk…
In this Letter we report the results of density functional theory calculations on medium-sized neutral Polycyclic Aromatic Hydrocarbon (PAH) molecules with armchair edges. These PAH molecules possess strong C-H stretching and bending modes around 3 μm and in the fingerprint region (10-15 μm), and also strong ring deformation modes around 12.7 μm. Perusal of the entries in the NASA Ames PAHs Database shows that ring deformation modes of PAHs are common - although generally weak. We then propose that armchair PAHs with NC >65 are responsible for the 12.7 μm Aromatic Infrared Band in HII regions …
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). Methods. Advanced laser spectroscopic techniques combined with mass spectrometry were applied on supersonically cooled 1,2,3,4-tetrahydronaphthalene, 9,10-dihydroanthracene, 9,10-dihydrophenathrene, 1,2,3,6,7,8-hexahydropyrene, 9-methylanthracene, and 9,10-dimethylanthracene, allowing us to record mass-selective and conformationally selective absorption spectra of …
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 intrin…
Polycyclic aromatic hydrocarbon (PAH) emission has long been proposed to be a potential star formation rate indicator, as it arises from the photodissociation region bordering the Strömgren sphere of young, massive stars. We apply a recently developed technique of mid-infrared spectral decomposition to obtain a uniform set of PAH measurements from Spitzer low-resolution spectra of a large sample of star-forming galaxies spanning a wide range in stellar mass ($M_\star \approx 10^6-10^{11.4}\,M_{\odot}$) and star formation rate ($\sim 0.1- 2000\,M_{\odot}\rm\,yr^{-1}$). High-resolution spectra a…
Polarized infrared emission from polycyclic aromatic hydrocarbons (PAHs) is important for testing the basic physics of alignment of ultrasmall grains and potentially offers a new way to trace magnetic fields. In this paper, a new model of polarized PAH emission is presented, taking into account the effect of PAH alignment with the magnetic field. The polarization level of PAH emission features, for the different phases of the diffuse interstellar medium (ISM) is discussed. We find that negatively charged smallest PAHs in the reflection nebula can be excited to slightly suprathermal rotation du…
Using new large area maps of the cold neutral medium (CNM) fraction, $f_{\rm CNM}$, we investigate the relationship between the CNM, the abundance of polycyclic aromatic hydrocarbons (PAHs), and the anomalous microwave emission (AME). We first present our $f_{\rm CNM}$ map based on full-sky HI4PI data, using a convolutional neural network to covert the spectroscopic HI data to $f_{\rm CNM}$. We demonstrate that $f_{\rm CNM}$ is strongly correlated with the fraction of dust in PAHs as estimated from mid- and far-infrared dust emission. In contrast, we find no correlation between $f_{\rm CNM}$ a…
On the basis of observations by Spitzer and Herschel, we present and analyse the correlations between various monochromatic infrared (IR) luminosities for star-forming galaxies, selected from two northern Spitzer Wide-area InfraRed Extragalactic Survey (SWIRE) fields. The 24- and 70 micron luminosities (L[24] and L[70]), which are dominated by the continuum of very small grains (VSGs) and warm dust in thermal equilibrium, respectively, correlate tightly with ongoing star formation. The contribution from cool dust excited by evolved stars also increases as the wavelength increases in the far-in…
Aims. We investigate the properties of hydrocarbon grains in the galactic superwind of M 82. Methods. With AKARI, we performed near-infrared (2.5 - 4.5 um) spectroscopic observations of 34 regions in M 82 including its northern and southern halos. Results. Many of the spectra show strong emission at 3.3 um due to polycyclic aromatic hydrocarbons (PAHs) and relatively weak features at 3.4 - 3.6 um due to aliphatic hydrocarbons. In particular, we clearly detect the PAH 3.3 um emission and the 3.4 - 3.6 um features in halo regions, which are located at a distance of 2 kpc away from the galactic c…
We report the results of a search for emission features from interstellar deuterated polycyclic aromatic hydrocarbons (PAHs) in the 4um region with the Infrared Camera (IRC) onboard AKARI. No significant excess emission is seen in 4.3-4.7um in the spectra toward the Orion Bar and M17 after the subtraction of line emission from the ionized gas. A small excess of emission remains at around 4.4 and 4.65um, but the ratio of their intensity to that of the band emission from PAHs at 3.3-3.5um is estimated as 2-3%. This is an order of magnitude smaller than the values previously reported and also tho…
Polycyclic Aromatic Hydrocarbons (PAHs) are considered as a major constituent of interstellar dust. They have been proposed as the carriers of the Aromatic Infrared Bands (AIBs) observed in emission in the mid-IR. They likely have a significant contribution to various features of the extinction curve such as the 220 nm bump,the far-UV rise and the diffuse interstellar bands. Emission bands are also expected in the far-IR, which are better fingerprints of molecular identity than the AIBs. They will be searched for with the Herschel Space Observatory. Rotational emission is also expected in the …
The cosmic-ray ionization rate ($ζ$, s$^{-1}$) plays an important role in the interstellar medium. It controls ion-molecular chemistry and provides a source of heating. Here we perform a grid of calculations using the spectral synthesis code CLOUDY along nine sightlines towards, HD 169454, HD 110432, HD 204827, $λ$ Cep, X Per, HD 73882, HD 154368, Cyg OB2 5, Cyg OB2 12. The value of $ζ$ is determined by matching the observed column densities of H$_3^+$ and H$_2$. The presence of polycyclic aromatic hydrocarbons (PAHs) affects the free electron density, which changes the H$_3^+$ density and the…
Polarized emission from polycyclic aromatic hydrocarbons (PAHs) potentially provides a new way to test basic physics of the alignment of ultrasmall grains. In this paper, we present a new model of polarized PAH emission that takes into account the effect of PAH alignment with the magnetic field. We first generate a large sample of the grain angular momentum $\bf J$ by simulating the alignment of PAHs due to resonance paramagnetic relaxation that accounts for various interaction processes. We then calculate the polarization level of PAH emission features, for the different phases of the ISM, in…
The mid-infrared (IR; 5-15~$μ$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 $μ$m. About 30 years ago it was proposed that these signatures are due to emission from a family of UV heated nanometer-sized carbonaceous molecules known as polycyclic aromatic hydrocarbons (PAHs), causing them to be referred to as aromatic IR bands (AIBs). Today, the acceptance of the PAH model is far from settled, as the identification of a single PAH in space has not yet been successful and physically relevant theoretical models invol…
The physical and chemical conditions in photodissociation regions (PDRs) are largely determined by the influence of far ultraviolet radiation. Far-UV photons can efficiently dissociate molecular hydrogen, a process that must be balanced at the HI/H2 interface of the PDR. Given that reactions involving hydrogen atoms in the gas phase are highly inefficient under interstellar conditions, H2 formation models mostly rely on catalytic reactions on the surface of dust grains. Additionally, molecular hydrogen formation in polycyclic aromatic hydrocarbons (PAHs) through the Eley-Rideal mechanism has b…
We use the measured fluxes of polycyclic aromatic hydrocarbon (PAH) emission features at 6.2, 7.7, 8.6, 11.0 and 11.2 $μ$m in the reflection nebula NGC 2023 to carry out a principal component analysis (PCA) as a means to study previously reported variations in the PAH emission. We find that almost all of the variations (99%) can be explained with just two parameters -- the first two principal components (PCs). We explore the characteristics of these PCs and show that the first PC ($PC_{1}$), which is the primary driver of the variation, represents the amount of emission of a mixture of PAHs wi…
We study the environmental dependence of the strength of polycyclic aromatic hydrocarbon (PAH) emission by AKARI observations of RX J0152.7-1357, a galaxy cluster at z=0.84. PAH emission reflects the physical conditions of galaxies and dominates 8 um luminosity (L8), which can directly be measured with the L15 band of AKARI. L8 to infrared luminosity (LIR) ratio is used as a tracer of the PAH strength. Both photometric and spectroscopic redshifts are applied to identify the cluster members. The L15-band-detected galaxies tend to reside in the outskirt of the cluster and have optically green co…
The formation of Polycyclic Aromatic Hydrocarbons in the circumstellar outflows of evolved stars is reviewed, with an emphasis on carbon stars on the Asymptotic Giant Branch. Evidence for PAHs present in their winds is provided by meteoritic studies and recent observations of the Unidentified Infrared bands. We detail the chemical processes leading to the closure of the first aromatic ring as well as the growth mechanisms leading to amorphous carbon grains. Existing studies on PAH formation in evolved stellar envelopes are reviewed and new results for the modelling of the inner wind of the arc…
[Abridged] The ionization of polycyclic aromatic hydrocarbons (PAHs), by ultraviolet (UV) photons from massive stars is expected to account for a large fraction of the heating of neutral gas in galaxies. Evaluation of this proposal, however, has been limited by our ability to directly compare observational diagnostics to the results of a molecular model describing PAH ionization. The objective of this article is to take advantage of the most recent values of molecular parameters derived from laboratory experiments and quantum chemical calculations on PAHs and provide a detailed comparison betw…
We model the extinction profiles observed in the Small and Large Magellanic clouds with a synthetic population of dust grains consisting by core-mantle particles and a collection of free-flying polycyclic aromatic hydrocarbons. All different flavors of the extinction curves observed in the Magellanic Clouds can be described by the present model, that has been previously (successfully) applied to a large sample of diffuse and translucent lines of sight in the Milky Way. We find that in the Magellanic Clouds the extinction produced by classic grains is generally larger than absorption by polycyc…
We decompose the observed 7.7 $μ$m polycyclic aromatic hydrocarbon (PAH) emission complexes in a large sample of over 7000 mid-infrared spectra of the interstellar medium (ISM) using spectral cubes observed with the Spitzer/IRS-SL instrument. In order to fit the 7.7 $μ$m PAH emission complex we invoke four Gaussian components which are found to be very stable in terms of their peak positions and widths across all of our spectra, and subsequently define a decomposition with fixed parameters which gives an acceptable fit for all the spectra. We see a strong environmental dependence on the inter-…
Polycyclic aromatic hydrocarbons (PAHs) are some of the major dust components in the interstellar medium (ISM). We present our evolution models for the abundance of PAHs in the ISM on a galaxy-evolution timescale. We consider shattering of carbonaceous dust grains in interstellar turbulence as the formation mechanism of PAHs while the PAH abundance can be reduced by coagulation onto dust grains, destruction by supernova shocks, and incorporation into stars. We implement these processes in a one-zone chemical evolution model to obtain the evolution of the PAH abundance in a galaxy. We find that…
The mid-infrared spectrum contains rich diagnostics to probe the physical properties of galaxies, among which the pervasive emission features from polycyclic aromatic hydrocarbons (PAHs) offer a promising means of estimating the star formation rate (SFR) relatively immune from dust extinction. This paper investigates the effectiveness of PAH emission as a SFR indicator on sub-kpc scales by studying the Spitzer/IRS mapping-mode observations of the nearby grand-design spiral galaxy M51. We present a new approach of analyzing the spatial elements of the spectral datacube that simultaneously maxim…
We study the behaviour of polycyclic aromatic hydrocarbon emission in galaxies at z=0.3-1.4 using 1868 samples from the revised catalogue of AKARI North Ecliptic Pole Deep survey. The continuous filter coverage at 2-24um makes it possible to measure 8um luminosity, which is dominated by polycyclic aromatic hydrocarbon emission for galaxies at up to z=2. We compare the IR8 (= LIR/L(8)) and 8um to 4.5um luminosity ratio (L(8)/L(4.5)) with the starburstiness, Rsb, defined as excess of specific star -formation rate over that of main-sequence galaxy. All AGN candidates were excluded from our sample…
Polycyclic Aromatic Hydrocarbons (PAHs) are carbon-based molecules resulting from the union of aromatic rings and related species, which are likely responsible for strong infrared emission features (3.3, 6.2, 7.7, 8.6, 11.3 and 12.7 microns). In this work, using a sample of 50 Seyfert galaxies (DL<100 Mpc) we compare the circumnuclear (inner kpc) PAH emission of AGN to that of a control sample of star-forming galaxies (22 luminous infrared galaxies and 30 HII galaxies), and investigate the differences between central and extended PAH emission. Using Spitzer/InfraRed Spectrograph spectral data …
Supervised machine learning models are trained with various molecular descriptors to predict infrared emission spectra of interstellar polycyclic aromatic hydrocarbons. We demonstrate that a feature importance analysis based on the random forest algorithm can be utilized to explore the physical correlation between emission features. Astronomical correlations between infrared bands are analyzed as examples of demonstration by finding the common molecular fragments responsible for different bands, which improves the current understanding of the long-observed correlations. We propose a way to qua…
Polycyclic aromatic hydrocarbons (PAHs) are of great astrochemical and astrobiological interest due to their potential to form prebiotic molecules. We analyse the 7.7 and 8.6 $μ$m PAH bands in 126 predominantly starburst-dominated galaxies extracted from the Spitzer/IRS ATLAS project. Based on the peak positions of these bands, we classify them into the different A, B, and C Peeters' classes, which allows us to address the potential characteristics of the PAH emitting population. We compare this analysis with previous work focused on the 6.2 $μ$m PAH band for the same sample. For the first tim…
Variations in the 6.2 $μ$m polycyclic aromatic hydrocarbon band in Active Galactic Nuclei- and Starburst-dominated galaxies
Universidade Federal do Rio Grande（里奥格兰德联邦大学）；Leiden University（莱顿大学）；Universidade Federal do Rio Grande do Sul（南里奥格兰德联邦大学）；Universidade de São Paulo（圣保罗大学）
We have examined polycyclic aromatic hydrocarbon (PAH) excitation in a sample of 25 nearby face-on spiral galaxies using the ratio of mid-infrared PAH emission to dust mass. Within 11 of the galaxies, we found that the PAH excitation was straightforwardly linked to ultraviolet or mid-infrared star formation tracers, which, along with other results studying the relation of PAH emission to star formation, indicates that the PAHs are most strongly excited in dusty shells around the star forming regions. Within another 5 galaxies, the PAH emission is enhanced around star forming regions only at sp…
We produce a catalogue of polycyclic aromatic hydrocarbon (PAH) 3.3 $μ$m, Br$α$ and infrared luminosity ($L$(IR)) of 412 local galaxies, and investigate a relation between these physical parameters. We measure the PAH 3.3 $μ$m and Br$α$ flux using AKARI 2-5 $μ$m spectra and the $L$(IR) using the AKARI-all-sky-survey data. The $L$(IR) and redshift ranges of our sample are $L$(IR)=$10^{9.7-12.8}$L$_\odot$ and $z_{\rm spec}=0.002-0.3$, respectively. We found that the ratio of $L$(PAH 3.3 $μ$m) to $L$(IR) is constant at $L$(IR) $<$ $10^{11} \rm L_\odot$ whereas it decreases with the $L$(IR) at hig…
We present maps of the dust properties in the Small and Large Magellanic Clouds (SMC, LMC) from fitting Spitzer and Herschel observations with the \citet{DL07} dust model. We derive the abundance of the small carbonaceous grain (or polycyclic aromatic hydrocarbon; PAH) component. The global PAH fraction (q_pah, the fraction of the dust mass in the form of PAHs) is smaller in the SMC (1.0$^{+0.3}_{-0.3}$%) than in the LMC (3.3$^{+1.4}_{-1.3}$%). We measure the PAH fraction in different gas phases (H II regions, ionized gas outside of H II regions, molecular gas, and diffuse neutral gas). H II r…
The Influence of Aliphatic Components on the Aromatic Emission Characteristics of Polycyclic Aromatic Hydrocarbons
School of Physics and Astronomy, Sun Yat-sen University（中山大学物理学院）；CSST Science Center for the Guangdong-Hong Kong-Macau Greater Bay Area, Sun Yat-Sen University（中山大学粤港澳大湾区空间望远镜科学中心）
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 classical mechanics methods (Amber and Gaff) with improved atomic point charges, semi-empirical (PM3, and density functional tight binding), and density functional theory (B3LYP) and conduct global optimizations and frequency calculations in order to investigate the impact of PAH size on the vibrational band positions. We primarily focus on the following mid…
This joint theoretical and experimental study establishes that the adsorption of polycyclic aromatic hydrocarbons (PAHs) onto the amorphous ice surface provokes a broadening and redshift of the "dangling" OH (dOH) ice spectral feature, the redshift increasing with PAH size up to $\sim$ 85~cm$^{-1}$. It also reveals that, in certain interaction configurations, adsorption induces substantial reorganisation of the hydrogen-bonding network at the ice surface. Comparison with experiments validates the novel theoretical methodology relying on the density functional based tight binding approach, whic…
We report new correlations between ratios of band intensities of the 15-20 μm emission bands of polycyclic aromatic hydrocarbons (PAHs) in a sample of fifty-seven sources observed with Spitzer/IRS. This sample includes Large Magellanic Cloud point sources from the SAGE-Spec survey, nearby galaxies from the SINGS survey, two Galactic ISM cirrus sources and the spectral maps of the Galactic reflection nebulae NGC 2023 and NGC 7023. We find that the 16.4, 17.4 and 17.8 μm band intensities are inter-correlated in all environments. In NGC 2023 and NGC 7023 these bands also correlate with the 11.0 a…
