Search

We present Herschel/HIFI observations of the fundamental rotational transitions of ortho- and para-H$_2^{16}$O and H$_2^{18}$O in absorption towards Sagittarius~B2(M) and W31C. The ortho/para ratio in water in the foreground clouds on the line of sight towards these bright continuum sources is generally consistent with the statistical high-temperature ratio of 3, within the observational uncertainties. However, somewhat unexpectedly, we derive a low ortho/para ratio of $2.35 \pm 0.35$, corresponding to a spin temperature of $\sim$27~K, towards Sagittarius~B2(M) at velocities of the expanding molecular ring. Water molecules in this region appear to have formed with, or relaxed to, an ortho/para ratio close to the value corresponding to the local temperature of the gas and dust., Comment: Accepted for publication in A&A, HIFI Special Issue; 5 pages, 3 figures

We report the first detection of chloronium, H$_2$Cl$^+$, in the interstellar medium, using the HIFI instrument aboard the \emph{Herschel} Space Observatory. The $2_{12}-1_{01}$ lines of ortho-H$_2^{35}$Cl$^+$ and ortho-H$_2^{37}$Cl$^+$ are detected in absorption towards NGC~6334I, and the $1_{11}-0_{00}$ transition of para-H$_2^{35}$Cl$^+$ is detected in absorption towards NGC~6334I and Sgr~B2(S). The H$_2$Cl$^+$ column densities are compared to those of the chemically-related species HCl. The derived HCl/H$_2$Cl$^+$ column density ratios, $\sim$1--10, are within the range predicted by models of diffuse and dense Photon Dominated Regions (PDRs). However, the observed H$_2$Cl$^+$ column densities, in excess of $10^{13}$~cm$^{-2}$, are significantly higher than the model predictions. Our observations demonstrate the outstanding spectroscopic capabilities of HIFI for detecting new interstellar molecules and providing key constraints for astrochemical models., Comment: Accepted for publication in A&A, HIFI Special Issue; 4 pages, 2 figures, 1 table

We report the detection of absorption by interstellar hydroxyl cations and water cations, along the sight-line to the bright continuum source W49N. We have used Herschel's HIFI instrument, in dual beam switch mode, to observe the 972 GHz N = 1 - 0 transition of OH+ and the 1115 GHz 1(11) - 0(00) transition of ortho-H2O+. The resultant spectra show absorption by ortho-H2O+, and strong absorption by OH+, in foreground material at velocities in the range 0 to 70 km/s with respect to the local standard of rest. The inferred OH+/H2O+ abundance ratio ranges from ~ 3 to ~ 15, implying that the observed OH+ arises in clouds of small molecular fraction, in the 2 - 8% range. This conclusion is confirmed by the distribution of OH+ and H2O+ in Doppler velocity space, which is similar to that of atomic hydrogen, as observed by means of 21 cm absorption measurements, and dissimilar from that typical of other molecular tracers. The observed OH+/H abundance ratio of a few E-8 suggests a cosmic ray ionization rate for atomic hydrogen of (0.6 - 2.4) E-16 s-1, in good agreement with estimates inferred previously for diffuse clouds in the Galactic disk from observations of interstellar H3+ and other species., Comment: Accepted for publication in A&A Letters

We present spectrally resolved observations of triatomic carbon (C3) in several ro-vibrational transitions between the vibrational ground state and the low-energy nu2 bending mode at frequencies between 1654-1897 GHz along the sight-lines to the submillimeter continuum sources W31C and W49N, using Herschel's HIFI instrument. We detect C3 in absorption arising from the warm envelope surrounding the hot core, as indicated by the velocity peak position and shape of the line profile. The sensitivity does not allow to detect C3 absorption due to diffuse foreground clouds. From the column densities of the rotational levels in the vibrational ground state probed by the absorption we derive a rotation temperature (T_rot) of ~50--70 K, which is a good measure of the kinetic temperature of the absorbing gas, as radiative transitions within the vibrational ground state are forbidden. It is also in good agreement with the dust temperatures for W31C and W49N. Applying the partition function correction based on the derived T_rot, we get column densities N(C3) ~7-9x10^{14} cm^{-2} and abundance x(C3)~10^{-8} with respect to H2. For W31C, using a radiative transfer model including far-infrared pumping by the dust continuum and a temperature gradient within the source along the line of sight we find that a model with x(C3)=10^{-8}, T_kin=30-50 K, N(C3)=1.5 10^{15} cm^{-2} fits the observations reasonably well and provides parameters in very good agreement with the simple excitation analysis., Comment: Accepted for publication in Astronomy and Astrophysics (HIFI first results issue)

H2O+ has been observed in its ortho- and para- states toward the massive star forming core Sgr B2(M), located close to the Galactic center. The observations show absorption in all spiral arm clouds between the Sun and Sgr B2. The average o/p ratio of H2O+ in most velocity intervals is 4.8, which corresponds to a nuclear spin temperature of 21 K. The relationship of this spin temperature to the formation temperature and current physical temperature of the gas hosting H2O+ is discussed, but no firm conclusion is reached. In the velocity interval 0 to 60 km/s, an ortho/para ratio of below unity is found, but if this is due to an artifact of contamination by other species or real is not clear., Comment: A&A, HIFI special issue, accepted

We present the first results from the science demonstration phase for the Hi-GAL survey, the Herschel key-project that will map the inner Galactic Plane of the Milky Way in 5 bands. We outline our data reduction strategy and present some science highlights on the two observed 2{\deg} x 2{\deg} tiles approximately centered at l=30{\deg} and l=59{\deg}. The two regions are extremely rich in intense and highly structured extended emission which shows a widespread organization in filaments. Source SEDs can be built for hundreds of objects in the two fields, and physical parameters can be extracted, for a good fraction of them where the distance could be estimated. The compact sources (which we will call 'cores' in the following) are found for the most part to be associated with the filaments, and the relationship to the local beam-averaged column density of the filament itself shows that a core seems to appear when a threshold around A_V of about 1 is exceeded for the regions in the l=59{\deg} field; a A_V value between 5 and 10 is found for the l=30{\deg} field, likely due to the relatively larger distances of the sources. This outlines an exciting scenario where diffuse clouds first collapse into filaments, which later fragment to cores where the column density has reached a critical level. In spite of core L/M ratios being well in excess of a few for many sources, we find core surface densities between 0.03 and 0.5 g cm-2. Our results are in good agreement with recent MHD numerical simulations of filaments forming from large-scale converging flows., Comment: A&A, accepted

Context: Sh2-104 is a Galactic H ii region with a bubble morphology, detected at optical and radio wavelengths. It is considered the first observational confirmation of the collect-and-collapse model of triggered star-formation. Aims: We aim to analyze the dust and gas properties of the Sh2-104 region to better constrain its effect on local future generations of stars. In addition, we investigate the relationship between the dust emissivity index {\beta} and the dust temperature, T_dust. Methods: Using Herschel PACS and SPIRE images at 100, 160, 250, 350 and 500 {\mu}m we determine T_dust and {\beta} throughout Sh2-104, fitting the spectral energy distributions (SEDs) obtained from aperture photometry. With the SPIRE Fourier transform spectrometer (FTS) we obtained spectra at different positions in the Sh2-104 region. We detect J-ladders of CO and 13CO, with which we derive the gas temperature and column density. We also detect proxies of ionizing flux as the [NII] 3P1-3P0 and [CI] 3P2-3P1 transitions. Results: We find an average value of {\beta} ~ 1.5 throughout Sh2-104, as well as a T dust difference between the photodissociation region (PDR, ~ 25 K) and the interior (~ 40 K) of the bubble. We recover the anti-correlation between {\beta} and dust temperature reported numerous times in the literature. The relative isotopologue abundances of CO appear to be enhanced above the standard ISM values, but the obtained value is very preliminary and is still affected by large uncertainties., Comment: Accepted by A&A, to be published on the Herschel A&A Special Issue. 5 pages, 5 figures.

We present far-infrared spectra and maps of the DR21 molecular cloud core between 196 and 671 microns, using the Herschel-SPIRE spectrometer. Nineteen molecular lines originating from CO, 13CO, HCO+ and H2O, plus lines of [N II] and [CI] were recorded, including several transitions not previously detected. The CO lines are excited in warm gas with Tkin ~ 125 K and nH2 ~ 7 x 10^4 cm-3, CO column density N(CO) ~ 3.5 x 10^18 cm^-2 and a filling factor of ~ 12%, and appear to trace gas associated with an outflow. The rotational temperature analysis incorporating observations from ground-based telescopes reveals an additional lower excitation CO compoment which has a temperature ~ 78 K and N(CO) ~ 4.5 x 10^21 cm^-2. Astronomy & Astrophysics HERSCHEL special Issue, in press., Comment: 5 pages, 6 figures

We present a power spectrum analysis of the Herschel-SPIRE observations of the Polaris flare, a high Galactic latitude cirrus cloud midway between the diffuse and molecular phases. The SPIRE images of the Polaris flare reveal for the first time the structure of the diffuse interstellar medium down to 0.01 parsec over a 10 square degrees region. These exceptional observations highlight the highly filamentary and clumpy structure of the interstellar medium even in diffuse regions of the map. The power spectrum analysis shows that the structure of the interstellar medium is well described by a single power law with an exponent of -2.7 +- 0.1 at all scales from 30" to 8 degrees. That the power spectrum slope of the dust emission is constant down to the SPIRE angular resolution is an indication that the inertial range of turbulence extends down to the 0.01 pc scale. The power spectrum analysis also allows the identification of a Poissonian component at sub-arcminute scales in agreement with predictions of the cosmic infrared background level at SPIRE wavelengths. Finally, the comparison of the SPIRE and IRAS 100 micron data of the Polaris flare clearly assesses the capability of SPIRE in maping diffuse emission over large areas., Comment: A&A accepted - updated authors list

The molecular gas in the DR21 massive star formation region is known to be affected by the strong UV field from the central star cluster and by a fast outflow creating a bright shock. The relative contribution of both heating mechanisms is the matter of a long debate. By better sampling the excitation ladder of various tracers we provide a quantitative distinction between the different heating mechanisms. HIFI observations of mid-J transitions of CO and HCO+ isotopes allow us to bridge the gap in excitation energies between observations from the ground, characterizing the cooler gas, and existing ISO LWS spectra, constraining the properties of the hot gas. Comparing the detailed line profiles allows to identify the physical structure of the different components. In spite of the known shock-excitation of H2 and the clearly visible strong outflow, we find that the emission of all lines up to > 2 THz can be explained by purely radiative heating of the material. However, the new Herschel/HIFI observations reveal two types of excitation conditions. We find hot and dense clumps close to the central cluster, probably dynamically affected by the outflow, and a more widespread distribution of cooler, but nevertheless dense, molecular clumps., Comment: Accepted for publication by A&A

Aims. To follow the species chemistry arising in diverse sources of the Galaxy with Herschel. Methods. SPIRE FTS sparse sampled maps of the Orion bar & compact HII regions G29.96-0.02 and G32.80+0.19 have been analyzed. Results. Beyond the wealth of atomic and molecular lines detected in the high-resolution spectra obtained with the FTS of SPIRE in the Orion Bar, one emission line is found to lie at the position of the fundamental rotational transition of CH+ as measured precisely in the laboratory (Pearson & Drouion 2006). This coincidence suggests that it is the first detection of the fundamental rotational transition of CH+. This claim is strengthened by the observation of the lambda doublet transitions arising from its relative, CH, which are also observed in the same spectrum. The broad spectral coverage of the SPIRE FTS allows for the simultaneous measurement of these closely related chemically species, under the same observing conditions. The importance of these lines are discussed and a comparison with results obtained from models of the Photon Dominated Region (PDR) of Orion are presented. The CH+ line also appears in absorption in the spectra of the two galactic compact HII regions G29.96-0.02 and G32.80+0.19, which is likely due to the presence of CH+ in the the Cold Neutral Medium of the galactic plane. These detections will shed light on the formation processes and on the existence of CH+, which are still outstanding questions in astrophysics., Comment: Accepted for publication in the A&A Herschel first results Special Issue

We use the SPIRE Fourier-Transform Spectrometer (FTS) on-board the ESA Herschel Space Telescope to analyse the submillimetre spectrum of the Ultra-compact HII region G29.96-0.02. Spectral lines from species including 13CO, CO, [CI], and [NII] are detected. A sparse map of the [NII] emission shows at least one other HII region neighbouring the clump containing the UCHII. The FTS spectra are combined with ISO SWS and LWS spectra and fluxes from the literature to present a detailed spectrum of the source spanning three orders of magnitude in wavelength. The quality of the spectrum longwards of 100 {\mu}m allows us to fit a single temperature greybody with temperature 80.3\pm0.6K and dust emissivity index 1.73\pm0.02, an accuracy rarely obtained with previous instruments. We estimate a mass of 1500 Msol for the clump containing the HII region. The clump's bolometeric luminosity of 4 x 10^6 Lsol is comparable to, or slightly greater than, the known O-star powering the UCHII region., Comment: 5 pages including affiliations, 4 figures, accepted by A&A

Context. RCW 120 is a well-studied, nearby Galactic HII region with ongoing star formation in its surroundings. Previous work has shown that it displays a bubble morphology at mid-infrared wavelengths and has a massive layer of collected neutral material seen at sub-mm wavelengths. Given the well-defined photo-dissociation region (PDR) boundary and collected layer, it is an excellent laboratory to study the "collect and collapse" process of triggered star formation. Using Herschel Space Observatory data at 100, 160, 250, 350, and 500 micron, in combination with Spitzer and APEX-LABOCA data, we can for the first time map the entire spectral energy distribution of an HII region at high angular resolution. Aims. We seek a better understanding of RCW120 and its local environment by analysing its dust temperature distribution. Additionally, we wish to understand how the dust emissivity index, beta, is related to the dust temperature. Methods. We determine dust temperatures in selected regions of the RCW 120 field by fitting their spectral energy distribution (SED), derived using aperture photometry. Additionally, we fit the SED extracted from a grid of positions to create a temperature map. Results. We find a gradient in dust temperature, ranging from >30 K in the interior of RCW 120, to ~20K for the material collected in the PDR, to ~10K toward local infrared dark clouds and cold filaments. Our results suggest that RCW 120 is in the process of destroying the PDR delineating its bubble morphology. The leaked radiation from its interior may influence the creation of the next generation of stars. We find support for an anti-correlation between the fitted temperature and beta, in rough agreement with what has been found previously. The extended wavelength coverage of the Herschel data greatly increases the reliability of this result., Comment: Accepted to A&A as part of the Herschel special issue

We report the detection of strong absorption by interstellar hydrogen fluoride along the sight-line to the submillimeter continuum source G10.6-0.4 (W31C). We have used Herschel's HIFI instrument, in dual beam switch mode, to observe the 1232.4763 GHz J=1-0 HF transition in the upper sideband of the Band 5a receiver. The resultant spectrum shows weak HF emission from G10.6-0.4 at LSR velocities in the range -10 to -3 km/s, accompanied by strong absorption by foreground material at LSR velocities in the range 15 to 50 km/s. The spectrum is similar to that of the 1113.3430 GHz 1(11)-0(00) transition of para-water, although at some frequencies the HF (hydrogen fluoride) optical depth clearly exceeds that of para-H2O. The optically-thick HF absorption that we have observed places a conservative lower limit of 1.6E+14 cm-2 on the HF column density along the sight-line to G10.6-0.4. Our lower limit on the HF abundance, 6E-9 relative to hydrogen nuclei, implies that hydrogen fluoride accounts for between ~ 30 and 100% of the fluorine nuclei in the gas phase along this sight-line. This observation corroborates theoretical predictions that - because the unique thermochemistry of fluorine permits the exothermic reaction of F atoms with molecular hydrogen - HF will be the dominant reservoir of interstellar fluorine under a wide range of conditions., Comment: Accepted for publication in Astronomy and Astrophysics (Herschel special issue). This revised version corrects a typographic error in the HTML abstract, in which the lower limit on the HF abundance (should be 6E-9) was previously misstated. The abstract in the PDF version is correct and the latter has not been modified

The electronic spectra of gas-phase cationic polycyclic aromatic hydrocarbons (PAHs), trapped in the Fourier Transform Ion Cyclotron Resonance cell of the PIRENEA experiment, have been measured by multiphoton dissociation spectroscopy in the 430-480 nm spectral range using the radiation of a mid-band optical parametric oscillator laser. We present here the spectra recorded for different species of increasing size, namely the pyrene cation (C16H10+), the 1-methylpyrene cation (CH3-C16H9+), the coronene cation (C24H12+), and its dehydrogenated derivative C24H10+. The experimental results are interpreted with the help of time-dependent density functional theory calculations and analysed using spectral information on the same species obtained from matrix isolation spectroscopy data. A kinetic Monte Carlo code has also been used, in the case of pyrene and coronene cations, to estimate the absorption cross-sections of the measured electronic transitions. Gas-phase spectra of highly reactive species such as dehydrogenated PAH cations are reported for the first time.

Mid-infrared astronomy (operating at wavelengths ranging from 2 to 25 $\mu$m) has progressed significantly in the last decades, thanks to the improvement of detector techniques and the growing diameter of telescopes. Space observatories benefit from the absence of atmospheric absorption, allowing to reach the very high sensitivities needed to perform 3D hyperspectral observations, but telescopes are limited in diameter ($< 1$ meter) and therefore provide observations at low angular resolution (typically a few seconds of arc). On the other hand, ground-based facilities suffer from strong atmospheric absorption but use large telescopes (above 8m diameter) to perform sub-arcsecond angular resolution imaging through selected windows in the mid-infrared range. In this Paper, we present a method based on Lee and Seung's Non-negative Matrix Factorization (NMF) to merge data from space and ground based mid-infrared (mid-IR) telescopes in order to combine the best sensitivity, spectral coverage and angular resolution. We prove the efficiency of this technique when applied to real mid-IR astronomical data. We suggest that this method can be applied to any combination of low and high spatial resolution positive hyperspectral datasets, as long as the spectral variety of the data allows decomposition into components using NMF., Comment: Submitted to IEEE transactions on image processing

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 skeletal emission bands of PAHs, which provide specific fingerprints and could lead to the identification of individual PAHs. This overall characterization will allow to use PAH and VSG populations as tracers of physical conditions in spatially resolved protoplanetary disks and nearby galaxies (using mid-IR instruments), and in high redshift galaxies (using the far-IR instrument), thanks to the broad spectral coverage SPICA provides. Based on our previous experience with ISO and Spitzer we discuss how these goals can be reached., Comment: To appear in Proc. Workshop "The Space Infrared Telescope for Cosmology & Astrophysics: Revealing the Origins of Planets and Galaxies". Eds. A.M. Heras, B. Swinyard, K. Isaak, and J.R. Goicoechea

Mid-infrared (IR) observations of polycyclic aromatic hydrocarbons (PAHs) and molecular hydrogen emission are a potentially powerful tool to derive physical properties of dense environments irradiated by intense UV fields. We present new, spatially resolved, \emph{Spitzer} mid-IR spectroscopy of the high UV-field and dense photodissocation region (PDR) around Monoceros R2, the closest ultracompact \hII region, revealing the spatial structure of ionized gas, PAHs and H$_2$ emissions. Using a PDR model and PAH emission feature fitting algorithm, we build a comprehensive picture of the physical conditions prevailing in the region. We show that the combination of the measurement of PAH ionization fraction and of the ratio between the H$_2$ 0-0 S(3) and S(2) line intensities, respectively at 9.7 and 12.3 $\mu$m, allows to derive the fundamental parameters driving the PDR: temperature, density and UV radiation field when they fall in the ranges $T = 250-1500 $K, $n_H=10^4-10^6$cm$^{-3}$, $G_0=10^3-10^5$ respectively. These mid-IR spectral tracers thus provide a tool to probe the similar but unresolved UV-illuminated surface of protoplanetary disks or the nuclei of starburst galaxies., Comment: Accepted for publication in ApJ Letters

Polycyclic Aromatic Hydrocarbons (PAHs) are widely accepted as the carriers of the Aromatic Infrared Bands (AIBs), but an unambiguous identification of any specific interstellar PAH is still missing. For polar PAHs, pure rotational transitions can be used as fingerprints for identification. Combining dedicated experiments, detailed simulations and observations, we explored the mm domain to search for specific rotational transitions of corannulene (C20H10). We performed high-resolution spectroscopic measurements and a simulation of the emission spectrum of UV-excited C20H10 in the environment of the Red Rectangle, calculating its synthetic rotational spectrum. Based on these results, we conducted a first observational campaign at the IRAM 30m telescope towards this source to search for several high-J rotational transitions of (C20H10). The laboratory detection of the J = 112 <- 111 transition of corannulene showed that no centrifugal splitting is present up to this line. Observations with the IRAM 30m telescope towards the Red Rectangle do not show any corannulene emission at any of the observed frequencies, down to a rms noise level of Tmb = 8 mK for the J =135 -> 134 transition at 137.615 GHz. Comparing the noise level with the synthetic spectrum, we are able to estimate an upper limit to the fraction of carbon locked in corannulene of about 1.0x10(-5) relative to the total abundance of carbon in PAHs. The sensitivity achieved shows that radio spectroscopy can be a powerful tool to search for polar PAHs. We compare this upper limit with models for the PAH size distribution, emphasising that small PAHs are much less abundant than predicted. We show that this cannot be explained by destruction but is more likely related to the chemistry of their formation in the environment of the Red Rectangle., Comment: 8 pages, 7 figures, 2 tables, accepted for publication in MNRAS

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 mm range for those molecules which carry significant dipole moments. Despite spectroscopic studies in the laboratory, no individual PAH species could be identified. This emphasises the need for an investigation on where interstellar PAHs come from and how they evolve due to environmental conditions: ionisation and dissociation upon UV irradiation, interactions with electrons, gas and dust. There is also evidence for PAH species to contribute to the depletion of heavy atoms from the gas phase, in particular Si and Fe. This paper illustrates how laboratory work can be inspired from observations. In particular there is a need for understanding the chemical properties of PAHs and PAH-related species, including very small grains, in physical conditions that mimic those found in interstellar space. This motivates a joint effort between astrophysicists, physicists and chemists. Such interdisciplinary studies are currently performed, taking advantage of the PIRENEA set-up, a cold ion trap dedicated to astrochemistry., Comment: to appear in "Cosmic Dust - Near and Far", Th. Henning, E. Grun, J. Steinacker (eds.)

We completed a search for circumstellar disks around Herbig Be stars using the NRAO Very Large Array (VLA) and the IRAM Plateau de Bure (PdB) interferometers. We present our new VLA and PdBI data for the three objects MWC 297, Z CMa, and LKHa 215. We constructed the SED from near-IR to centimeter wavelengths by adding our millimeter and centimeter data to the available data at other wavelengths, mainly Spitzer images. The entire SED was fitted using a disk+envelope model. In addition, we compiled all the disk millimeter observations in the literature and completed a statistical analysis of all the data. We show that the disk mass is usually only a small percentage (less than 10%) of the mass of the entire envelope in HBe stars. For the disks, there are large source-to-source variations. Two disks in our sample, R Mon and Z CMa, have similar sizes and masses to those found in T Tauri and Herbig Ae stars. The disks around MWC 1080 and MWC 297 are, however, smaller (rout<100 AU). We did not detect the disks towards MWC 137 and LkHa 215 at millimeter wavelengths, which limits the mass and the size of the possible circumstellar disks. A comparison between our data and previous results for T Tauri and Herbig Ae stars indicates that although massive disks (0.1 Msun) are found in young objects (10^4 yr), the masses of the disks around Herbig Be stars are usually 5-10 times lower than those around lower mass stars. We propose that disk photoevaporation is responsible for this behavior. In Herbig Be stars, the UV radiation disperses the gas in the outer disk on a timescale of a few 10^5 yr. Once the outer part of the disk has vanished, the entire gaseous disk is photoevaporated on a very short timescale (10^5 yr) and only a small, dusty disk consisting of large grains remains.

We investigate the presence of silicon atoms adsorbed on the surface of interstellar polycyclic aromatic hydrocarbons (PAHs) to form SiPAH pi-complexes. We use quantum chemistry calculations to obtain structural, thermodynamic and mid-IR properties of neutral and cationic SiPAH complexes. The binding energy was found to be at least 1.5 eV for [SiPAH]+ complexes whereas it is roughly 0.5 eV for their neutral counterparts. From the spectral analysis of the calculated IR spectra, we found that the coordination of silicon to PAH+ does not strongly affect the intensities of the PAH+ spectra, but systematically introduces blueshifts of the C-C in-plane and the C-H out-of-plane bands. The thermodynamic data calculated for [SiPAH]+ complexes show that these species are stable and can be easily formed by radiative association of Si+ and PAH species that are known to be abundant in photodissociation regions. Their mid-IR fingerprints show features induced by the coordination of silicon that could account for (i) the blueshifted position of the 6.2 micron AIB and (ii) the presence of satellite bands observed on the blue side of the 6.2 and 11.2 micron AIBs. From such an assignment, we can deduce that typically 1% of the cosmic silicon appears to be attached to PAHs., Comment: Accepted for publication in Astronomy and Astrophysics

In this Paper we analyze the mid-infrared (mid-IR) emission of very small dust particles in a sample of 12 protoplanetary disks to see how they are connected to interstellar dust particles and to investigate the possibility that their emission can be used as a probe of the physical conditions and evolution of the disk. We define a basis made of three mid-IR template spectra PAH$^0$, PAH$^+$ and VSGs that were derived from the analysis of reflection nebulae, and an additional PAH$^x$ spectrum that was introduced by Joblin et al. (2008) for the analysis of the spectra of planetary nebulae. From the optimization of the fit of 12 star+disk spectra, using a linear combination of the 4 template spectra, we found that an additional small grain component with a broad feature at 8.3 $\mu$m is needed. We find that the fraction of VSG emission in disks decreases with increasing stellar temperature. VSGs appear to be destroyed by UV photons at the surface of disks, thus releasing free PAH molecules, which are eventually ionized as it is observed in photodissociation regions. On the opposite, we observe that the fraction of PAH$^x$ increases with increasing star temperature except in the case of B stars where they are absent. We argue that this is compatible with the identification of PAH$^x$ as large ionized PAHs, most likely emitting in regions of the disk that are close to the star. Finally, we provide a UV-dependant scheme to explain the evolution of PAHs and VSGs in protoplanetary disks. We show that A stars modify the size spectrum of PAHs and VSGs in favor of large PAHs while B stars destroy even the largest PAHs up to large radii in the disk. These results allow us to put new constrains on the properties of two sources: IRS 48 and "Gomez's Hamburger" which are poorly characterized., Comment: Accepted for publication in A&A

It has been shown that the diversity of the aromatic emission features can be rationalized into different classes of objects, in which differences between circumstellar and interstellar matter are emphasised. We probe the links between the mid-IR emitters observed in planetary nebulae (PNe) and their counterparts in the interstellar medium in order to probe a scenario in which the latter have been formed in the circumstellar environment of evolved stars. The mid-IR (6-14 um) emission spectra of PNe and compact HII regions were analysed on the basis of previous work on photodissociation regions (PDRs). Galactic, Large Magellanic Cloud (LMC), and Small Magellanic Cloud (SMC) objects were considered in our sample.We show that the mid-IR emission of PNe can be decomposed as the sum of six components. Some components made of polycyclic aromatic hydrocarbon (PAH) and very small grain (VSG) populations are similar to those observed in PDRs. Others are fitted in an evolutionary scenario involving the destruction of the aliphatic component observed in the post-AGB stage, as well as strong processing of PAHs in the extreme conditions of PNe that leads to a population of very large ionized PAHs. This species called PAH^x are proposed as the carriers of a characteristic band at 7.90 um. This band can be used as part of diagnostics that identify PNe in nearby galaxies and is also observed in galactic compact HII regions. These results support the formation of the aromatic very small dust particles in the envelopes of evolved stars, in the Milky Way, as well as in the LMC and SMC, and their subsequent survival in the interstellar medium., Comment: Accepted for publication in A&A

Recent calculations have shown that the UV bump at about 217.5 nm in the extinction curve can be explained by a complex mixture of PAHs in several charge states. Other studies proposed that the carriers are a restricted population made of neutral and singly-ionised dehydrogenated coronene molecules (C24Hn, n less than 3), in line with models of the hydrogenation state of interstellar PAHs predicting that medium-sized species are highly dehydrogenated. To assess the observational consequences of the latter hypothesis we have undertaken a systematic study of the electronic spectra of dehydrogenated PAHs. We use our first results to see whether such spectra show strong general trends upon dehydrogenation. We used state-of-the-art techniques in the framework of the density functional theory (DFT) to obtain the electronic ground-state geometries, and of the time- dependent DFT to evaluate the electronic excited-state properties. We computed the absorption cross-section of the species C24Hn (n=12,10,8,6,4,2,0) in their neutral and cationic charge-states. Similar calculations were performed for other PAHs and their fullydehydrogenated counterparts. pi electron energies are always found to be strongly affected by dehydrogenation. In all cases we examined, progressive dehydrogenation translates into a correspondingly progressive blue shift of the main electronic transitions. In particular, the pi-pi* collective resonance becomes broader and bluer with dehydrogenation. Its calculated energy position is therefore predicted to fall in the gap between the UV bump and the far-UV rise of the extinction curve. Since this effect appears to be systematic, it poses a tight observational limit on the column density of strongly dehydrogenated medium-sized PAHs., Comment: 5 pages, 7 figures, Astronomy & Astrophysics, in press

Aims: We explore the relation between charge state of polycyclic aromatic hydrocarbons (PAHs) and extinction curve morphology. Methods: We fit extinction curves with a dust model including core-mantle spherical particles of mixed chemical composition (silicate core, $sp^2$ and $sp^3$ carbonaceous layers), and an additional molecular component. We use exact methods to calculate the extinction due to classical particles and accurate computed absorption spectra of PAHs in different charge states, for the contribution due to the molecular component, along a sample of five rather different lines of sight. Results: A combination of classical dust particles and mixtures of real PAHs satisfactorily matches the observed interstellar extinction curves. Variations of the spectral properties of PAHs in different charge states produce changes consistent with the varying relative strengths of the bump and non-linear far-UV rise., Comment: 5 pages, 3 figures, Astronomy & Astrophysics Letters, in press

Extended Red Emission (ERE) was recently attributed to the photo-luminescence of either doubly ionized Polycyclic Aromatic Hydrocarbons (PAH$^{++}$), or charged PAH dimers. We analysed the visible and mid-infrared (mid-IR) dust emission in the North-West and South photo-dissociation regions of the reflection nebula NGC 7023.Using a blind signal separation method, we extracted the map of ERE from images obtained with the Hubble Space Telescope, and at the Canada France Hawaii Telescope. We compared the extracted ERE image to the distribution maps of the mid-IR emission of Very Small Grains (VSGs), neutral and ionized PAHs (PAH$^0$ and PAH$^+$) obtained with the Spitzer Space Telescope and the Infrared Space Observatory. ERE is dominant in transition regions where VSGs are being photo-evaporated to form free PAH molecules, and is not observed in regions dominated by PAH$^+$. Its carrier makes a minor contribution to the mid-IR emission spectrum. These results suggest that the ERE carrier is a transition species formed during the destruction of VSGs. Singly ionized PAH dimers appear as good candidates but PAH$^{++}$ molecules seem to be excluded., Comment: Accepted for publication in A&A

We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory (DFT) to obtain the ground-state optimised geometries, and time-dependent DFT (TD-DFT) to evaluate the electronic absorption spectra. Total-energy differences enabled us to evaluate the electron affinities and first and second ionisation energies, the quasiparticle correction to the HOMO-LUMO energy gap and an estimate of the excitonic effects in the neutral molecules. Electronic absorption spectra have been computed by combining two different implementations of TD-DFT: the frequency-space method to study general trends as a function of charge-state and molecular size for the lowest-lying in-plane long-polarised and short-polarised $\pi\to\pi^\star$ electronic transitions, and the real-time propagation scheme to obtain the whole photo-absorption cross-section up to the far-UV. Doubly-ionised PAHs are found to display strong electronic transitions of $\pi\to\pi^\star$ character in the near-IR, visible, and near-UV spectral ranges, like their singly-charged counterparts. While, as expected, the broad plasmon-like structure with its maximum at about 17-18 eV is relatively insensitive to the charge-state of the molecule, a systematic decrease with increasing positive charge of the absorption cross-section between about 6 and about 12 eV is observed for each member of the class., Comment: 38 pages, 11 figures, 7 tables, accepted for publication in Chemical Physics

We study the evolution of the Aromatic Infrared Bands (AIBs) emitters across the illuminated edge of the Horsehead nebula and especially their survival and properties in the HII region. We present spectral mapping observations taken with the Infrared Spectrograph (IRS) at wavelengths 5.2-38 microns. A strong AIB at 11.3 microns is detected in the HII region, relative to the other AIBs at 6.2, 7.7 and 8.6 microns. The intensity of this band appears to be correlated with the intensity of the [NeII] at 12.8 microns and of Halpha, which shows that the emitters of the 11.3 microns band are located in the ionised gas. The survival of PAHs in the HII region could be due to the moderate intensity of the radiation field (G0 about 100) and the lack of photons with energy above about 25eV. The enhancement of the intensity of the 11.3 microns band in the HII region, relative to the other AIBs can be explained by the presence of neutral PAHs. Our observations highlight a transition region between ionised and neutral PAHs observed with ideal conditions in our Galaxy. A scenario where PAHs can survive in HII regions and be significantly neutral could explain the detection of a prominent 11.3 microns band in other Spitzer observations., Comment: 9 pages, 9 figures, accepted for publication in A&A

This work was conducted as part of the SPECPDR program, dedicated to the study of very small particles and astrochemistry, in Photo-Dissociation Regions (PDRs). We present the analysis of the mid-IR spectro-imagery observations of Ced 201, NCG 7023 East and North-West and rho-Ophiuchi West filament. Using the data from all four modules of the InfraRed Spectrograph onboard the Spitzer Space Telescope, we produced a spectral cube ranging from 5 to 35 um for each one of the observed PDRs. The resulting cubes were analysed using Blind Signal Separation methods (NMF and FastICA). For Ced 201, rho-Ophiuchi West filament and NGC 7023 East, we find that two signals can be extracted from the original data cubes, which are 5 to 35 um spectra. The main features of the first spectrum are a strong continuum emission at long wavelengths, and a broad 7.8 um band. On the contrary, the second spectrum exhibits the classical Aromatic Infrared Bands (AIBs) and no continuum. The reconstructed spatial distribution maps show that the latter spectrum is mainly present at the cloud surface, close to the star whereas the first one is located slightly deeper inside the PDR. The study of the spectral energy distribution of Ced 201 up to 100 um suggests that, in cool PDRs, the 5-25 um continuum is carried by Very Small Grains (VSGs). The AIB spectra in the observed objects can be interpreted as the contribution of neutral and positively-charged Polycyclic Aromatic Hydrocarbons (PAHs). We extracted the 5 to 25 um emission spectrum of VSGs in cool PDRs, these grains being most likely carbonaceous. We show that the variations of the mid-IR (5-35 um) spectra of PDRs can be explained by the photo-chemical processing of these VSGs and PAHs, VSGs being the progenitors of free PAH., Comment: 14 pages, 11 figures, to appear in A&A

We present an on-line database of computed molecular properties for a large sample of polycyclic aromatic hydrocarbons (PAHs) in four charge states: -1, 0, +1, and +2. At present our database includes 40 molecules ranging in size from naphthalene and azulene (C10H8) up to circumovalene (C66H20). We performed our calculations in the framework of the density functional theory (DFT) and the time-dependent DFT to obtain the most relevant molecular parameters needed for astrophysical applications. For each molecule in the sample, our database presents in a uniform way the energetic, rotational, vibrational, and electronic properties. It is freely accessible on the web at http://astrochemistry.ca.astro.it/database/ and http://www.cesr.fr/~joblin/database/., Comment: Accepted for pubblication in Chem. Phys. (01/01/07)

Aims. We present a systematic theoretical study on 40 polycyclic aromatic hydrocarbons dications (PAHs++) containing up to 66 carbon atoms. Methods. We performed our calculations using well established quantum-chemical techniques in the framework of the density functional theory (DFT) to obtain the electronic ground-state properties, and of the time-dependent DFT (TD-DFT) to evaluate the excited\textendash state properties. Results. For each PAH++ considered we computed the absolute visible-UV photo-absorption cross-section up to about 30 eV. We also evaluated their vibrational properties and compared them to those of the corresponding neutral and singly-ionised species. We estimated the adiabatic and vertical second ionisation energy DeltaI through total energy differences. Conclusions. The DeltaI values obtained fall in the energy range 8-13 eV, confirming that PAHs could reach the doubly-ionised state in HI regions. The total integrated IR absorption cross-sections show a marked increase upon ionization, being on the average about two and five times larger for PAHs++ than for PAHs+ and PAHs, respectively. The visible-UV photo-absorption cross-sections for the 0, +1 and +2 charge-states show comparable features but PAHs++ are found to absorb slightly less than their parent neutrals and singly ionized species between ~7 and ~12 eV. Combining these pieces of information we found that PAHs++ should actually be more stable against photodissociation than PAHs and PAHs+,_if_ dissociation tresholds are nearly unchanged by ionization., Comment: 13 pages, 7 figures, accepted for pubblication in A&A (25/09/06)

The competition between the formation and destruction of coronene clusters under interstellar conditions is investigated theoretically. The unimolecular nucleation of neutral clusters is simulated with an atomic model combining an explicit classical force field and a quantum tight-binding approach. Evaporation rates are calculated in the framework of the phase space theory and are inserted in an infrared emission model and compared with the growth rate constants. It is found that, in interstellar conditions, most collisions lead to cluster growth. The time evolution of small clusters (containing up to 312 carbon atoms) was specifically investigated under the physical conditions of the northern photodissociation region of NGC 7023. These clusters are found to be thermally photoevaporated much faster than they are reformed, thus providing an interpretation for the lowest limit of the interstellar cluster size distribution inferred from observations. The effects of ionizing the clusters and density heterogeneities are also considered. Based on our results, the possibility that PAH clusters could be formed in PDRs is critically discussed., Comment: 14 pages, 14 figures. Astronomy & Astrophysics, accepted for publication

Context. In the framework of the interstellar PAH hypothesis, far-IR skeletal bands are expected to be a fingerprint of single species in this class. Aims. A detailed model of the photophysics of interstellar PAHs is required for such single-molecule identification of their far-IR features in the presently available Infrared Space Observatory data and in those of the forthcoming Herschel Space Observatory mission. Methods. We modelled the detailed photophysics of a vast sample of species in different radiation fields, using a compendium of Monte-Carlo techniques and quantum-chemical calculations. This enabled us to validate the use of purely theoretical data and assess the expected accuracy and reliability of the resulting synthetic far-IR emission spectra. Results. We produce positions and intensities of the expected far-IR features which ought to be emitted by each species in the sample in the considered radiation fields. A composite emission spectrum for our sample is computed for one of the most favourable sources for detection, namely the Red Rectangle nebula. The resulting spectrum is compared with the estimated dust emission in the same source, to assess the dependence of detectability on key molecular parameters. Conclusions. Identifying specific PAHs from their far-IR features is going to be a difficult feat in general, still it may well be possible under favourable conditions., Comment: 14 pages, 9 figures + 18 pages of online appendix. Accepted for publication in A&A (09/06/2006)

Context. In the framework of the interstellar polycyclic aromatic hydrocarbons (PAHs) hypothesis, far-IR skeletal bands are expected to be a fingerprint of single species in this class. Aims. We address the question of detectability of low energy PAH vibrational bands, with respect to spectral contrast and intensity ratio with ``classical'' Aromatic Infrared Bands (AIBs). Methods. We extend our extablished Monte-Carlo model of the photophysics of specific PAHs in astronomical environments, to include rotational and anharmonic band structure. The required molecular parameters were calculated in the framework of the Density Functional Theory. Results. We calculate the detailed spectral profiles of three low-energy vibrational bands of neutral naphthalene, and four low-energy vibrational bands of neutral anthracene. They are used to establish detectability constraints based on intensity ratios with ``classical'' AIBs. A general procedure is suggested to select promising diagnostics, and tested on available Infrared Space Observatory data for the Red Rectangle nebula. Conclusions. The search for single, specific PAHs in the far-IR is a challenging, but promising task, especially in view of the forthcoming launch of the Herschel Space Observatory., Comment: 13 pages, 13 figures, accepted for publication in A&A

Following the tentative identification of the blue luminescence in the Red Rectangle by Vijh et al. (2005), we compute absolute fluxes for the vibrational IR emission and phosphorescence bands of three small polycyclic aromatic hydrocarbons. The calculated IR spectra are compared with available ISO observations. A subset of the emission bands are predicted to be observable using presently available facilities, and can be used for an immediate, independent, discriminating test on their alleged presence in this well-known astronomical object., Comment: accepted for publication on A&A

Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing between 2 and 32 molecules are investigated. In addition to the usual repulsion-dispersion interactions, electrostatic point-charge interactions are incorporated, as obtained from density functional theory calculations. The general electrostatic distribution in neutral or singly charged PAH's is reproduced well using a fluctuating charges analysis, which provides an adequate description of the multipolar distribution. Global optimization is performed using a variety of methods, including basin-hopping and parallel tempering Monte Carlo. We find evidence that stacking the PAH molecules generally yields the most stable motif. A structural transition between one-dimensional stacks and three-dimensional shapes built from mutiple stacks is observed at larger sizes, and the threshold for this transition increases with the size of the monomer. Larger aggregates seem to evolve toward the packing observed for benzene in bulk.Difficulties met in optimizing these clusters are analysed in terms of the strong anisotropy of the molecules. We also discuss segregation in heterogeneous clusters and vibrational properties in the context of astrophysical observations., Comment: 12 pages, 7 figures