Chemical equilibrium has proven extremely useful for predicting the chemical composition of AGB atmospheres. Here we use a recently developed code and an updated thermochemical database that includes ...gaseous and condensed species involving 34 elements to compute the chemical equilibrium composition of AGB atmospheres of M-, S-, and C-type stars. We include for the first time Ti
C
clusters, with
= 1-4 and
= 1-4, and selected larger clusters ranging up to Ti
C
, for which thermochemical data are obtained from quantum-chemical calculations. Our main aims are to systematically survey the main reservoirs of each element in AGB atmospheres, review the successes and failures of chemical equilibrium by comparing it with the latest observational data, identify potentially detectable molecules that have not yet been observed, and diagnose the most likely gas-phase precursors of dust and determine which clusters might act as building blocks of dust grains. We find that in general, chemical equilibrium reproduces the observed abundances of parent molecules in circumstellar envelopes of AGB stars well. There are, however, severe discrepancies of several orders of magnitude for some parent molecules that are observed to be anomalously overabundant with respect to the predictions of chemical equilibrium. These are HCN, CS, NH
, and SO
in M-type stars, H
O and NH
in S-type stars, and the hydrides H
O, NH
, SiH
, and PH
in C-type stars. Several molecules have not yet been observed in AGB atmospheres but are predicted with non-negligible abundances and are good candidates for detection with observatories such as ALMA. The most interesting ones are SiC
, SiNH, SiCl, PS, HBO, and the metal-containing molecules MgS, CaS, CaOH, CaCl, CaF, ScO, ZrO, VO, FeS, CoH, and NiS. In agreement with previous studies, the first condensates predicted to appear in C-rich atmospheres are found to be carbon, TiC, and SiC, while Al
O
is the first major condensate expected in O-rich outflows. According to our chemical equilibrium calculations, the gas-phase precursors of carbon dust are probably acetylene, atomic carbon, and/or C
, while for silicon carbide dust, the most likely precursors are the molecules SiC
and Si
C. In the case of titanium carbide dust, atomic Ti is the major reservoir of this element in the inner regions of AGB atmospheres, and therefore it is probably the main supplier of titanium during the formation of TiC dust. However, chemical equilibrium predicts that large titanium-carbon clusters such as Ti
C
and Ti
C
become the major reservoirs of titanium at the expense of atomic Ti in the region where condensation of TiC is expected to occur. This suggests that the assembly of large Ti
C
clusters might be related to the formation of the first condensation nuclei of TiC. In the case of Al
O
dust, chemical equilibrium indicates that atomic Al and the carriers of Al-O bonds AlOH, AlO, and Al
O are the most likely gas-phase precursors.
Context. Carbon chemistry plays a pivotal role in the interstellar medium (ISM) but even the synthesis of the simplest hydrocarbons and how they relate to polycyclic aromatic hydrocarbons (PAHs) and ...grains is not well understood. Aims. We study the spatial distribution and chemistry of small hydrocarbons in the Orion Bar photodissociation region (PDR), a prototypical environment in which to investigate molecular gas irradiated by strong UV fields. Methods. We used the IRAM 30 m telescope to carry out a millimetre line survey towards the Orion Bar edge, complemented with ~2′ × 2′ maps of the C2H and c-C3H2 emission. We analyse the excitation of the detected hydrocarbons and constrain the physical conditions of the emitting regions with non-LTE radiative transfer models. We compare the inferred column densities with updated gas-phase photochemical models including 13CCH and C13CH isotopomer fractionation. Results. Approximately 40% of the lines in the survey arise from hydrocarbons (C2H, C4H, c-C3H2, c-C3H, C13CH, 13CCH, l-C3H, and l-H2C3 in decreasing order of abundance). We detect new lines from l-C3H+ and improve its rotational spectroscopic constants. Anions or deuterated hydrocarbons are not detected, but we provide accurate upper limit abundances: C2D/C2H < 0.2%, C2H−/C2H < 0.007%, and C4H−/C4H < 0.05%. Conclusions. Our models can reasonably match the observed column densities of most hydrocarbons (within factors of <3). Since the observed spatial distribution of the C2H and c-C3H2 emission is similar but does not follow the PAH emission, we conclude that, in high UV-flux PDRs, photodestruction of PAHs is not a necessary requirement to explain the observed abundances of the smallest hydrocarbons. Instead, gas-phase endothermic reactions (or with barriers) between C+, radicals, and H2 enhance the formation of simple hydrocarbons. Observations and models suggest that the C2H/c-C3H2 ratio (~32 at the PDR edge) decreases with the UV field attenuation. The observed low cyclic-to-linear C3H column density ratio (≤3) is consistent with a high electron abundance (xe) PDR environment. In fact, the poorly constrained xe gradient influences much of the hydrocarbon chemistry in the more UV-shielded gas. The inferred hot rotational temperatures for C4H and l-C3H+ also suggest that radiative IR pumping affects their excitation. We propose that reactions of C2H isotopologues with 13C+ and H atoms can explain the observed C13CH/13CCH = 1.4 ± 0.1 fractionation level.
We report the detection of the oxygen-bearing complex organic molecules propenal (C2H3CHO), vinyl alcohol (C2H3OH), methyl formate (HCOOCH3), and dimethyl ether (CH3OCH3) toward the cyanopolyyne peak ...of the starless core TMC-1. These molecules are detected through several emission lines in a deep Q-band line survey of TMC-1 carried out with the Yebes 40m telescope. These observations reveal that the cyanopolyyne peak of TMC-1, which is the prototype of cold dark cloud rich in carbon chains, contains also O-bearing complex organic molecules like HCOOCH3 and CH3OCH3, which have been previously seen in a handful of cold interstellar clouds. In addition, this is the first secure detection of C2H3OH in space and the first time that C2H3CHO and C2H3OH are detected in a cold environment, adding new pieces in the puzzle of complex organic molecules in cold sources. We derive column densities of (2.2 ± 0.3) × 1011 cm™2, (2.5 ± 0.5) × 1012 cm-2, (1.1 ± 0.2) × 1012 cm-2, and (2.5 ± 0.7) × 1012 cm-2 for C2H3CHO, C2H3OH, HCOOCH3, and CH3OCH3, respectively. Interestingly, C2H3OH has an abundance similar to that of its well known isomer acetaldehyde (CH3CHO), with C2H3OH/CH3CHO ~ 1 at the cyanopolyyne peak. We discuss potential formation routes to these molecules and recognize that further experimental, theoretical, and astronomical studies are needed to elucidate the true mechanism of formation of these O-bearing complex organic molecules in cold interstellar sources.
We report the detection for the first time in space of three new pure hydrocarbon cycles in TMC-1:
c
-C
3
HCCH (ethynyl cyclopropenylidene),
c
-C
5
H
6
(cyclopentadiene), and
c
-C
9
H
8
(indene). We ...derive a column density of 3.1 × 10
11
cm
−2
for the first cycle and similar values, in the range (1−2) × 10
13
cm
−2
, for the second and third. This means that cyclopentadiene and indene, in spite of their large size, are exceptionally abundant, only a factor of five less abundant than the ubiquitous cyclic hydrocarbon
c
-C
3
H
2
. The high abundance found for these two hydrocarbon cycles together with the high abundance previously found for the propargyl radical (CH
2
CCH) and other hydrocarbons, such as vinyl and allenyl acetylene (Agúndez et al. 2021, A&A, 647, L10; Cernicharo et al. 2021a, A&A, 647, L2; Cernicharo et al. 2021b, A&A, 647, L3), start to allow us to quantify the abundant content of hydrocarbon rings in cold dark clouds and to identify the intermediate species that are probably behind the in situ bottom-up synthesis of aromatic cycles in these environments. While
c
-C
3
HCCH is most likely formed through the reaction between the radical CCH and
c
-C
3
H
2
, the high observed abundances of cyclopentadiene and indene are difficult to explain through currently proposed chemical mechanisms. Further studies are needed to identify how five- and six-membered rings are formed under the cold conditions of a cloud such as TMC-1.
We present the first identification in interstellar space of the thioformyl radical (HCS) and its metastable isomer HSC. These species were detected toward the molecular cloud L483 through ...observations carried out with the IRAM 30 m telescope in the λ3 mm band. We derive beam-averaged column densities of 7 × 1012 cm−2 for HCS and 1.8 × 1011 cm−2 for HSC, which translate into fractional abundances relative to H2 of 2 × 10−10 and 6 × 10−12, respectively. Although the amount of sulfur locked by these radicals is low, their detection allows placing interesting constraints on the chemistry of sulfur in dark clouds. Interestingly, the H2CS/HCS abundance ratio is found to be quite low, ~1, in contrast with the oxygen analog case, in which the H2CO/HCO abundance ratio is around 10 in dark clouds. Moreover, the radical HCS is found to be more abundant than its oxygen analog, HCO. The metastable species HOC, the oxygen analog of HSC, has not yet been observed in space. These observational constraints are compared with the outcome of a recent model of the chemistry of sulfur in dark clouds. The model underestimates the fractional abundance of HCS by at least one order of magnitude, overestimates the H2CS/HCS abundance ratio, and does not provide an abundance prediction for the metastable isomer HSC. These observations should prompt a revision of the chemistry of sulfur in interstellar clouds.
We investigate the chemical segregation of complex O-bearing species (including the largest and most complex ones detected to date in space) towards Orion KL, the closest high-mass star-forming ...region. The molecular line images obtained using the ALMA science verification data reveal a clear segregation of chemically related species depending on their different functional groups. We map the emission of 13CH3OH, HCOOCH3, CH3OCH3, CH2OCH2, CH3COOCH3, HCOOCH2CH3, CH3CH2OCH3, HCOOH, OHCH2CH2OH, CH3COOH, CH3CH2OH, CH3OCH2OH, OHCH2CHO, and CH3COCH3 with ∼1.5″ angular resolution and provide molecular abundances of these species toward different gas components of this region. We disentangle the emission of these species in the different Orion components by carefully selecting lines free of blending and opacity effects. Possible effects in the molecular spatial distribution due to residual blendings and different excitation conditions are also addressed. We find that while species containing the C−O−C group, i.e. an ether group, exhibit their peak emission and higher abundance towards the compact ridge, the hot core south is the component where species containing a hydroxyl group (−OH) bound to a carbon atom (C−O−H) present their emission peak and higher abundance. This finding allows us to propose methoxy (CH3O−) and hydroxymethyl (−CH2OH) radicals as the major drivers of the chemistry in the compact ridge and the hot core south, respectively, as well as different evolutionary stages and prevailing physical processes in the different Orion components.
Yebes 40m radio telescope is the main and largest observing instrument at Yebes Observatory and it is devoted to Very Long Baseline Interferometry (VLBI) and single dish observations since 2010. It ...has been covering frequency bands between 2 GHz and 90 GHz in discontinuous and narrow windows in most of the cases, to match the current needs of the European VLBI Network (EVN) and the Global Millimeter VLBI Array (GMVA).
Nanocosmos project, a European Union funded synergy grant, opened the possibility to increase the instantaneous frequency coverage to observe many molecular transitions with single tunnings in single dish mode. This reduces the observing time and maximises the output from the telescope.
We present the technical specifications of the recently installed 31.5 - 50GHz (Q band) and 72 - 90.5 GHz (W band) receivers along with the main characteristics of the telescope at these frequency ranges. We have observed IRC+10216, CRL 2688 and CRL 618, which harbour a rich molecular chemistry, to demonstrate the capabilities of the new instrumentation for spectral observations in single dish mode.
The results show the high sensitivity of the telescope in the Q band. The spectrum of IRC+10126 offers a signal to noise ratio never seen before for this source in this band. On the other hand, the spectrum normalised by the continuum flux towards CRL 618 in the W band demonstrates that the 40 m radio telescope produces comparable results to those from the IRAM 30 m radio telescope, although with a smaller sensitivity. The new receivers fulfil one of the main goals of Nanocosmos and open the possibility to study the spectrum of different astrophysical media with unprecedented sensitivity.
Aims. We aim to determine the abundances of CS, SiO, and SiS in a large sample of carbon star envelopes covering a wide range of mass loss rates to investigate the potential role that these molecules ...could play in the formation of dust in the surroundings of the central AGB star. Methods. We surveyed a sample of 25 carbon-rich AGB stars in the λ 2 mm band, more concretely in the J = 3−2 line of CS and SiO, and in the J = 7−6 and J = 8−7 lines of SiS, using the IRAM 30 m telescope. We performed excitation and radiative transfer calculations based on the large velocity gradient (LVG) method to model the observed lines of the molecules and to derive their fractional abundances in the observed envelopes. We also assessed the effect of infrared pumping in the excitation of the molecules. Results. We detected CS in all 25 targeted envelopes, SiO in 24 of them, and SiS in 17 sources. Remarkably, SiS is not detected in any envelope with a mass loss rate below 10−6 M⊙ yr−1 while it is detected in all envelopes with mass loss rates above that threshold. We found that CS and SiS have similar abundances in carbon star envelopes, while SiO is present with a lower abundance. We also found a strong correlation in which the denser the envelope, the less abundant are CS and SiO. The trend is however only tentatively seen for SiS in the range of high mass loss rates. Furthermore, we found a relation in which the integrated flux of the MgS dust feature at 30 μm increases as the fractional abundance of CS decreases. Conclusions. The decline in the fractional abundance of CS with increasing density could be due to gas-phase chemistry in the inner envelope or to adsorption onto dust grains. The latter possibility is favored by a correlation between the CS fractional abundance and the 30 μm feature, which suggests that CS is efficiently incorporated onto MgS dust around C-rich AGB stars. In the case of SiO, the observed abundance depletion with increasing density is most likely caused by an efficient incorporation onto dust grains. We conclude that CS, SiO (very likely), and SiS (tentatively) are good candidates to act as gas-phase precursors of dust in C-rich AGB envelopes.
We report the detection of the sulfur-bearing species NCS, HCCS, H2CCS, H2CCCS, and C4S for the first time in space. These molecules were found towards TMC-1 through the observation of several lines ...for each species. We also report the detection of C5S for the first time in a cold cloud through the observation of five lines in the 31-50 GHz range. The derived column densities are N(NCS) = (7.8±0.6)×1011 cm-2, N(HCCS) = (6.8±0.6)×1011 cm-2, N(H2CCS) = (7.8±0.8)×1011 cm-2, N(H2CCCS) = (3.7±0.4)×1011 cm-2, N(C4S) = (3.8±0.4)×1010 cm-2, and N(C5S) = (5.0±1.0)×1010 cm-2. The observed abundance ratio between C3S and C4S is 340, that is to say a factor of approximately one hundred larger than the corresponding value for CCS and C3S. The observational results are compared with a state-of-the-art chemical model, which is only partially successful in reproducing the observed abundances. These detections underline the need to improve chemical networks dealing with S-bearing species.
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