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Register a new userComputational Infrared Spectroscopy of 958 Phosphorus-bearing Molecules
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Phosphine is now well established as a biosignature, which has risen to prominence with its recent tentative detection on Venus. To follow up this discovery and related future exoplanet biosignature detections, it is important to spectroscopically detect the presence of phosphorus-bearing atmospheric molecules that could be involved in the chemical networks producing, destroying or reacting with phosphine. We start by enumerating phosphorus-bearing molecules (P-molecules) that could potentially be detected spectroscopically in planetary atmospheres and collecting all available spectral data. Gaseous P-molecules are rare, with speciation information scarce. Very few molecules have high accuracy spectral data from experiment or theory; instead, the best available data is from the RASCALL approach and obtained using functional group theory. Here, we present a high-throughput approach utilising established computational quantum chemistry methods (CQC) to produce a database of approximate infrared spectra for 958 P-molecules. These data are of interest for astronomy and astrochemistry (importantly identifying potential ambiguities in molecular assignments), improving RASCALLs underlying data, big data spectral analysis and future machine learning applications. However, this data will probably not be sufficiently accurate for secure experimental detections of specific molecules within complex gaseous mixtures in laboratory or astronomy settings.
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Phosphorus is a key ingredient in terrestrial biochemistry, but is rarely observed in the molecular ISM and therefore little is known about how it is inherited during the star and planet formation sequence. We present observations of the phosphorus-bearing molecules PO and PN towards the Class I low-mass protostar B1-a using the IRAM 30m telescope, representing the second detection of phosphorus carriers in a Solar-type star forming region. The P/H abundance contained in PO and PN is ~10$^{-10}$-10$^{-9}$ depending on the assumed source size, accounting for just 0.05-0.5% of the solar phosphorus abundance and implying significant sequestration of phosphorus in refractory material. Based on a comparison of the PO and PN line profiles with the shock tracers SiO, SO$_2$, and CH$_3$OH, the phosphorus molecule emission seems to originate from shocked gas and is likely associated with a protostellar outflow. We find a PO/PN column density ratio of ~1-3, which is consistent with the values measured in the shocked outflow of the low-mass protostar L1157, the massive star-forming regions W51 and W3(OH), and the galactic center GMC G+0.693-0.03. This narrow range of PO/PN ratios across sources with a range of environmental conditions is surprising, and likely encodes information on how phosphorus carriers are stored in grain mantles.
As part of the Large Program ASAI (Astrochemical Surveys At IRAM), we have used the IRAM 30m telescope to lead a systematic search for the emission of rotational transitions of P-bearing species between 80 and 350 GHz towards L1157-B1, a shock position in the solar-type star forming region L1157. We report the detection of several transitions of PN and, for the first time, of prebiotic molecule PO. None of these species are detected towards the driving protostar of the outflow L1157-mm. Analysis of the line profiles shows that PN arises from the outflow cavity, where SiO, a strong shock tracer, is produced. Radiative transfer analysis yields an abundance of 2.5e-9 and 0.9e-9 for PO and PN, respectively. These results imply a strong depletion (approx 100) of Phosphorus in the quiescent cloud gas. Shock modelling shows that atomic N plays a major role in the chemistry of PO and PN. The relative abundance of PO and PN brings constraints both on the duration of the pre-shock phase, which has to be about 1 Myr, and on the shock parameters. The maximum temperature in the shock has to be larger than 4000K, which implies a shock velocity of 40 km/s.
We demonstrate cryogenic buffer-gas cooling of gas-phase methyltrioxorhenium (MTO). This molecule is closely related to chiral organometallic molecules where the parity-violating energy differences between enantiomers may be measurable. The molecules are produced with a rotational temperature of approximately 6~K by laser ablation of an MTO pellet inside a cryogenic helium buffer gas cell. Facilitated by the low temperature, we demonstrate absorption spectroscopy of the 10.2~$mu$m antisymmetric Re=O stretching mode of MTO with a resolution of 8~MHz and a frequency accuracy of 30~MHz. We partially resolve the hyperfine structure and measure the nuclear quadrupole coupling of the excited vibrational state.
Since the start of ALMA observatory operation, new and important chemistry of infrared cold core was revealed. Molecular transitions at millimeter range are being used to identify and to characterize these sources. We have investigated the 231 GHz ALMA archive observations of the infrared dark cloud region C9, focusing on the brighter source that we called as IRDC-C9 Main. We report the existence of two sub-structures on the continuum map of this source: a compact bright spot with high chemistry diversity that we labelled as core, and a weaker and extended one, that we labelled as tail. In the core, we have identified lines of the molecules OCS(19-18), $^{13}$CS(5-4) and CH$_{3}$CH$_{2}$CN, several lines of CH$_{3}$CHO and the k-ladder emission of $^{13}$CH$_{3}$CN.We report two different temperature regions: while the rotation diagram of CH$_{3}$CHO indicates a temperature of 25 K, the rotation diagram of $^{13}$CH$_{3}$CN indicates a warmer phase at temperature of $sim450$K. In the tail, only the OCS(19-18) and $^{13}$CS(5-4) lines were detected. We used the $Nautilus$ and the textsc{Radex} codes to estimate the column densities and the abundances. The existence of hot gas in the core of IRDC-C9 Main suggests the presence of a protostar, which is not present in the tail.
We present an observational study of the sulfur (S)-bearing species towards Orion KL at 1.3 mm by combining ALMA and IRAM-30,m single-dish data. At a linear resolution of $sim$800 au and a velocity resolution of 1 $mathrm{km, s^{-1}, }$, we have identified 79 molecular lines from 6 S-bearing species. In these S-bearing species, we found a clear dichotomy between carbon-sulfur compounds and carbon-free S-bearing species in various characteristics, e.g., line profiles, spatial morphology, and molecular abundances with respect to $rm H_2$. Lines from the carbon-sulfur compounds (i.e., OCS, $^{13}$CS, H$_2$CS) exhibit spatial distributions concentrated around the continuum peaks and extended to the south ridge. The full width at half maximum (FWHM) linewidth of these molecular lines is in the range of 2 $sim$ 11 $mathrm{km, s^{-1}, }$. The molecular abundances of OCS and H$_2$CS decrease slightly from the cold ($sim$68 K) to the hot ($sim$176 K) regions. In contrast, lines from the carbon-free S-bearing species (i.e., SO$_2$, $^{34}$SO, H$_2$S) are spatially more extended to the northeast of mm4, exhibiting broader FWHM linewidths (15 $sim$ 26 $mathrm{km, s^{-1}, }$). The molecular abundances of carbon-free S-bearing species increase by over an order of magnitude as the temperature increase from 50 K to 100 K. In particular, $mathrm{^{34}SO/^{34}SO_2}$ and $mathrm{OCS/SO_2}$ are enhanced from the warmer regions ($>$100 K) to the colder regions ($sim$50 K). Such enhancements are consistent with the transformation of SO$_2$ at warmer regions and the influence of shocks.
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