L. Wiesenfeld

BASECOL2012: A collisional database repository and web service within the Virtual Atomic and Molecular Data Centre (VAMDC)

The BASECOL2012 database is a repository of collisional data and a web service within the Virtual Atomic and Molecular Data Centre (VAMDC, http://www.vamdc.eu). It contains rate coefficients for the collisional excitation of rotational, ro-vibrational, vibrational, fine, and hyperfine levels of molecules by atoms, molecules, and electrons, as well as fine-structure excitation of some atoms that are relevant to interstellar and circumstellar astrophysical applications. Submissions of new published collisional rate coefficients sets are welcome, and they will be critically evaluated before inclusion in the database. In addition, BASECOL2012 provides spectroscopic data queried dynamically from various spectroscopic databases using the VAMDC technology. These spectroscopic data are conveniently matched to the in-house collisional excitation rate coefficients using the SPECTCOL sofware package (http:// vamdc.eu/software), and the combined sets of data can be downloaded from the BASECOL2012 website. As a partner of the VAMDC, BASECOL2012 is accessible from the general VAMDC portal (http://portal.vamdc.eu) and from user tools such as SPECTCOL.

A study of deuterated water in the low-mass protostar IRAS 16293-2422

Context. Water is a primordial species in the emergence of life, and comets may have brought a large fraction to Earth to form the oceans. To understand the evolution of water from the first stages of star formation to the formation of planets and comets, the HDO/H2O ratio is a powerful diagnostic. Aims. Our aim is to determine precisely the abundance distribution of HDO towards the low-mass protostar IRAS 16293-2422 and learn more about the water formation mechanisms by determining the HDO/H2O abundance ratio. Methods. A spectral survey of the source IRAS 16293-2422 was carried out in the framework of the CHESS (Chemical Herschel Surveys of Star forming regions) Herschel key program with the HIFI (Heterodyne Instrument for the Far-Infrared) instrument, allowing detection of numerous HDO lines. Other transitions have been observed previously with ground-based telescopes. The spherical Monte Carlo radiative transfer code RATRAN was used to reproduce the observed line profiles of HDO by assuming an abundance jump. To determine the H2O abundance throughout the envelope, a similar study was made of the H 18 O observed lines, as the H2O main isotope lines are contaminated by the outflows. Results. It is the first time that so many HDO and H 18 O transitions have been detected towards the same source with high spectral resolution. We derive an inner HDO abundance (T ≥ 100 K) of about 1.7 × 10 −7 and an outer HDO abundance (T < 100 K) of about 8 × 10 −11 . To reproduce the HDO absorption lines observed at 894 and 465 GHz, it is necessary to add an absorbing layer in front of the envelope. It may correspond to a water-rich layer created by the photodesorption of the ices at the edges of the molecular cloud. At a 3σ uncertainty, the HDO/H2O ratio is 1.4–5.8% in the hot corino, whereas it is 0.2–2.2% in the outer envelope. It is estimated at ∼4.8% in the added absorbing layer. Conclusions. Although it is clearly higher than the cosmic D/H abundance, the HDO/H2O ratio remains lower than the D/H ratio derived for other deuterated molecules observed in the same source. The similarity of the ratios derived in the hot corino and in the added absorbing layer suggests that water formed before the gravitational collapse of the protostar, contrary to formaldehyde and methanol, which formed later once the CO molecules had depleted on the grains.

Parity non-conservation and NMR observables. calculation of Tl resonance frequency differences in enantiomers

The formulas giving the parity non-conservation contribution to the nuclear magnetic shielding σ, the indirect spin-spin coupling J, the spin rotation coupling M are derived using Ramseys formalism. From a relativistic Huckel molecular calculation, NMR resonance frequency differences close to 1 mHz (v(205Tl) = 288.5 MHz) are obtained for three couples of mirror-image molecules.

Possible observation of parity nonconservation by high-resolution NMR

In achiral conditions, a difference in the NMR spectra of the d, l forms of a chiral molecule should be a manifestation of the never observed parity nonconservation in molecules. The involved NMR parameters depend on the never measured nuclear-spin-dependent PNC potential. Calculations performed with a relativistically parameterized extended Huckel method show a difference of a few mHz in the metal resonance frequency of enantiomers, containing Pt or Pb. A discussion of the various possible limiting factors shows that such a difference could be observed.

Water ice deuteration: a tracer of the chemical history of protostars

Context. Millimetric observations have measured high degrees of molecular deuteration in several species seen around low-mass protostars. The Herschel Space Telescope, launched in 2009, is now providing new measures of the deuterium fractionation of water, the main constituent of interstellar ices. Aims: We aim at theoretically studying the formation and the deuteration of water, which is believed to be formed on interstellar grain surfaces in molecular clouds. Methods: We used our gas-grain astrochemical model GRAINOBLE, which considers the multilayer formation of interstellar ices. We varied several input parameters to study their impact on water deuteration. We included the treatment of ortho- and para-states of key species, including H 2 , which affects the deuterium fractionation of all molecules. The model also includes relevant laboratory and theoretical works on the water formation and deuteration on grain surfaces. In particular, we computed the transmission probabilities of surface reactions using the Eckart model, and we considered ice photodissociation following molecular dynamics simulations. Results: The use of a multilayer approach allowed us to study the influence of various parameters on the abundance and the deuteration of water. Deuteration of water is found to be very sensitive to the ortho-to-para ratio of H 2 and to the total density, but it also depends on the gas/grain temperatures and the visual extinction of the cloud. Since the deuteration is very sensitive to the physical conditions, the comparison with sub-millimetric observation towards the low-mass protostar IRAS 16293 allows us to suggest that water ice is formed together with CO 2 in molecular clouds with limited density, whilst formaldehyde and methanol are mainly formed in a later phase, where the condensation becomes denser and colder. Appendices are available in electronic form at http://www.aanda.org

Rotational quenching of H2CO by molecular hydrogen: cross-sections, rates and pressure broadening

We compute the rotational quenching rates of the first 81 rotational levels of ortho- and para-H2CO in collision with ortho- and para-H2, for a temperature range of 10-300 K. We make use of the quantum close-coupling and coupled-states scattering methods combined with the high accuracy potential energy surface of Troscompt et al. (2009a). Rates are significantly different from the scaled rates of H2CO in collision with He; consequently, critical densities are noticeably lower. We compare a full close- coupling computation of pressure broadening cross sections with experimental data and show that our results are compatible with the low temperature measurements of Mengel & De Lucia (2000), for a spin temperature of H2 around 50 K.

The CHESS survey of the L1157-B1 bow-shock: high and low excitation water vapor

Context. Molecular outflows powered by young protostars strongly affect the kinematics and chemistry of the natal molecular cloud through strong shocks. This results in substantial modifications of the abundance of several species. In particular, water is a powerful tracer of shocked material because of its sensitivity to both physical conditions and chemical processes. Aims. As part of the Chemical HErschel Surveys of Star-forming regions (CHESS) guaranteed time key program, we aim at investigating the physical and chemical conditions of H2O in the brightest shock region B1 of the L1157 molecular outflow. Methods. We observed several ortho- and para-H2O transitions using the HIFI and PACS instruments on board Herschel toward L1157-B1, providing a detailed picture of the kinematics and spatial distribution of the gas. We performed a large velocity gradient (LVG) analysis to derive the physical conditions of H2O shocked material, and ultimately obtain its abundance. Results. We detected 13 H2O lines with both instruments probing a wide range of excitation conditions. This is the largest data set of water lines observed in a protostellar shock and it provides both the kinematics and the spatial information of the emitting gas. The PACS maps reveal that H2O traces weak and extended emission associated with the outflow identified also with HIFI in the o-H2O line at 556.9 GHz, and a compact (∼10 �� ) bright, higher excitation region. The LVG analysis of H2O lines in the bowshock show the presence of two gas components with different excitation conditions: a warm (Tkin � 200‐300 K) and dense (n(H2) � (1‐3) × 10 6 cm −3 ) component with an assumed extent of 10 �� , and a compact (∼2 �� ‐5 �� ) and hot, tenuous (Tkin � 900‐1400 K, n(H2) � 10 3−4 cm −3 ) gas component that is needed to account for the line fluxes of high Eu transitions. The fractional abundance of the warm and hot H2O gas components is estimated to be (0.7‐2) × 10 −6 and (1‐3) × 10 −4 , respectively. Finally, we identified an additional component in absorption in the HIFI spectra of H2O lines that connect with the ground state level. This absorption probably arises from the photodesorption of icy mantles of a water-enriched layer at the edges of the cloud, driven by the external UV illumination of the interstellar radiation field.

Radiation thermo-chemical models of protoplanetary discs IV. Modelling CO ro-vibrational emission from Herbig Ae discs

Context. The carbon monoxide (CO) ro-vibrational emission from discs around Herbig Ae stars and T Tauri stars with strong ultraviolet emissions suggests that fluorescence pumping from the ground X 1 Σ + to the electronic A 1 Π state of CO should be taken into account in disc models. Aims. We wish to understand the excitation mechanism of CO ro-vibrational emission seen in Herbig Ae discs, in particular in transitions involving highly excited rotational and vibrational levels. Methods. We implemented a CO model molecule that includes up to 50 rotational levels within nine vibrational levels for the ground and A-excited states in the radiative-photochemical code ProDiMo. We took CO collisions with hydrogen molecules (H2), hydrogen atoms (H), helium (He), and electrons into account. We estimated the missing collision rates using standard scaling laws and discussed their limitations. We tested the effectiveness of ultraviolet (UV) fluorescence pumping for the population of high-vibrational levels (v = 1–9, J = 1–50) for four Herbig Ae disc models (disc mass Mdisc = 10 −2 ,1 0 −4 and inner radius Rdisc = 1, 20 AU). We tested the effect of infrared (IR) pumping on the CO vibrational temperature and the rotational population in the ground vibrational level. Results. UV fluorescence and IR pumping impact on the population of ro-vibrational v> 1l evels. Thev = 1 rotational levels are populated at rotational temperatures between the radiation temperature around 4.6 μm and the gas kinetic temperature. The UV pumping efficiency increases with decreasing disc mass. The consequence is that the vibrational temperatures Tvib, which measure the relative populations between the vibrational levels, are higher than the disc gas kinetic temperatures (suprathermal population of the vibrational levels). The effect is more important for low-density gases because of lower collisional de-excitations.The UV pumping is more efficient for low-mass (Mdisc 10 −3 M� ) discs. Rotational temperatures from fundamental transitions derived using optically thick 12 CO v = 1−0 lines do not reflect the gas kinetic temperature. Uncertainties in the rate coefficients within an order of magnitude result in variations in the CO line fluxes up to 20%. CO pure rotational levels with energies lower than 1000 K are populated in local thermodynamic equilibrium but are sensitive to a number of vibrational levels included in the model. The 12 CO pure rotational lines are highly optically thick for transition from levels up to Eupper = 2000 K. The model line fluxes are comparable with the observed line fluxes from typical Herbig Ae low- and high-mass discs.

The Herschel and IRAM CHESS Spectral Surveys of the Protostellar Shock L1157-B1: Fossil Deuteration

We present the first study of deuteration toward the protostellar shock L1157-B1, based on spectral surveys performed with the Herschel-HIFI and IRAM 30 m telescopes. The L1157 outflow is driven by a low-mass Class 0 protostar and is considered the prototype of the so-called chemically active outflows. The young (2000 yr), bright blueshifted bow shock, B1, is an ideal laboratory for studying the gas chemically enriched by the release of dust mantles due to the passage of a shock. A total of 12 emission lines (up to E_u = 63 K) of CH_(2)DOH, HDCO, and DCN are detected. In addition, two lines of NH_(2)D and HDO are tentatively reported. To estimate the deuteration, we also extracted from our spectral survey emission lines of non-deuterated isotopologues (^(13)CH_(3)OH, H_2 ^(13)CO, H^(13)CN, H_2 ^(13)CO, and NH_3). We infer higher deuteration fractions for CH_(3)OH (D/H = 0.2-2 × 10^(–2)) and H_(2)CO (5-8 × 10^(–3)) than for H_(2)O (0.4-2 × 10^(–3)), HCN (~10^(–3)), and ammonia (≤3 × 10^(–2)). The measurement of deuteration of water, formaldehyde, and methanol in L1157-B1 provides a fossil record of the gas before it was shocked by the jet driven by the protostar. A comparison with gas-grain models indicates that the gas passed through a low-density (≤10^3 cm^(–3)) phase, during which the bulk of water ices formed, followed by a phase of increasing density, up to 3 × 10^4 cm^(–3), during which formaldehyde and methanol ices formed.

FIRST DETECTION OF HYDROGEN CHLORIDE TOWARD PROTOSTELLAR SHOCKS

We present the first detection of hydrogen chlorine in a protostellar shock, by observing the fundamental transition at 626 GHz with the Herschel HIFI spectrometer. We detected two of the three hyperfine lines, from which we derived a line opacity 15 K and density > 3 x 10(5) cm-3}. Combining with the Herschel HIFI CO(5-4) observations allows to further constrain the gas density and temperature, 10(5)-10(6) cm-3 and 120-250 K, as well as the HCl column density, 2 x 10(13) cm-2, and, finally, abundance: 3-6 x 10(-9). The estimated HCl abundance is consistent with that previously observed in low- and high- mass protostars. This puzzling result in the L1157-B1 shock, where species from volatile and refractory grains components are enhanced, suggests either that HCl is not the main reservoir of chlorine in the gas phase, against previous chemical models predictions, or that the elemental chlorine abundance is low in L1157-B1. Astrochemical modelling suggests that HCl is in fact formed in the gas phase, at low temperatures, prior to the occurance of the shock, and that the latter does not enhance its abundance.