We present the fifth release of the UMIST Database for Astrochemistry (UDfA). The new reaction network contains 6173 gas-phase reactions, involving 467 species, 47 of which are new to this release. We have updated rate coefficients across all reaction types. We have included 1171 new anion reactions and updated and reviewed all photorates. In addition to the usual reaction network, we also now include, for download, state-specific deuterated rate coefficients, deuterium exchange reactions and a list of surface binding energies for many neutral species. Where possible, we have referenced the original source of all new and existing data. We have tested the main reaction network using a dark cloud model and a carbon-rich circumstellar envelope model. We present and briefly discuss the results of these models.

The UMIST database for astrochemistry 2012

The Cologne Database for Molecular Spectroscopy, CDMS, in the Virtual Atomic and Molecular Data Centre, VAMDC

Water is observed throughout the universe, from diffuse interstellar clouds to protoplanetary disks around young stars, and from comets in our own solar system and exoplanetary atmospheres to galaxies at high redshifts. This review summarizes the spectroscopy and excitation of water in interstellar space as well as the basic chemical processes that form and destroy water under interstellar conditions. Three major routes to water formation are identified: low temperature ion-molecule chemistry, high-temperature neutral-neutral chemistry and gas-ice chemistry. The rate coefficients of several important processes entering the networks are discussed in detail; several of them have been determined only in the last decade through laboratory experiments and theoretical calculations. Astronomical examples of each of the different chemical routes are presented using data from powerful new telescopes, in particular the Herschel Space Observatory. Basic chemical physics studies remain critically important to analyze astronomical data.

Interstellar water chemistry: from laboratory to observations.

IRAS 04368+2557 is a solar-type (low-mass) protostar embedded in a protostellar core (L1527) in the Taurus molecular cloud, which is only 140 parsecs away from Earth, making it the closest large star-forming region. The protostellar envelope has a flattened shape with a diameter of a thousand astronomical units (1 AU is the distance from Earth to the Sun), and is infalling and rotating. It also has a protostellar disk with a radius of 90 AU (ref. 6), from which a planetary system is expected to form. The interstellar gas, mainly consisting of hydrogen molecules, undergoes a change in density of about three orders of magnitude as it collapses from the envelope into the disk, while being heated from 10 kelvin to over 100 kelvin in the mid-plane, but it has hitherto not been possible to explore changes in chemical composition associated with this collapse. Here we report that the unsaturated hydrocarbon molecule cyclic-C3H2 resides in the infalling rotating envelope, whereas sulphur monoxide (SO) is enhanced in the transition zone at the radius of the centrifugal barrier (100 ± 20 AU), which is the radius at which the kinetic energy of the infalling gas is converted to rotational energy. Such a drastic change in chemistry at the centrifugal barrier was not anticipated, but is probably caused by the discontinuous infalling motion at the centrifugal barrier and local heating processes there.

Change in the chemical composition of infalling gas forming a disk around a protostar

Complex organic molecules (COMs) have been detected in a variety of environments including cold prestellar cores. Given the low temperatures of these objects, these detections challenge existing models. We report here new observations toward the prestellar core L1544. They are based on an unbiased spectral survey of the 3 mm band at the IRAM 30 m telescope as part of the Large Program ASAI. The observations allow us to provide a full census of the oxygen-bearing COMs in this source. We detected tricarbon monoxide, methanol, acetaldehyde, formic acid, ketene, and propyne with abundances varying from 5 × 10{sup –11} to 6 × 10{sup –9}. The non-LTE analysis of the methanol lines shows that they are likely emitted at the border of the core at a radius of ∼8000 AU, where T ∼ 10 K and n {sub H{sub 2}} ∼2 × 10{sup 4} cm{sup –3}. Previous works have shown that water vapor is enhanced in the same region because of the photodesorption of water ices. We propose that a non-thermal desorption mechanism is also responsible for the observed emission of methanol and COMs from the same layer. The desorbed oxygen and a small amount of desorbed methanol and ethene are enough to reproduce themore » abundances of tricarbon monoxide, methanol, acetaldehyde, and ketene measured in L1544. These new findings open the possibility that COMs in prestellar cores originate in a similar outer layer rather than in the dense inner cores, as previously assumed, and that their formation is driven by the non-thermally desorbed species.« less

/pdf/the-origin-of-complex-organic-molecules-in-prestellar-cores-4iytis3081.pdf

The Origin of Complex Organic Molecules in Prestellar Cores

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.

/pdf/basecol2012-a-collisional-database-repository-and-web-1avdlkjysb.pdf

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

Reactive cross-sections for the collision of open shell S(^1D) atoms with ortho- and para-hydrogen, in the kinetic energy range 1-120 K, have been calculated using the hyperspherical quantum reactive scattering method developed by Launay et al. [Chem. Phys. Lett. 169, 473 (1990)]. Short-range interactions, described using the {\em ab initio} potential energy surface by Ho et al. were complemented with an accurate description of the long-range interactions, where the main electrostatic (~R^{-5}) and dispersion (~ R^{-6}) contributions were considered. This allows the comparison with recent experimental measurements of rate constants and excitation functions for the title reaction at low temperatures [Berteloite et al., Phys. Rev. Lett., 2010]. The agreement is fairly good. The behavior in the considered energy range can be understood on the average in terms of a classical Langevin (capture) model, where the centrifugal barriers determine the amount of reactive flux which reaches the barrierless transition state. Additionally, the structure of the van der Waals well provides temporal trapping at short distances thus allowing the system to find its way to the reaction at some classically-forbidden energies. Interestingly, the cross-section for para-hydrogen shows clearly oscillating features associated to the opening of new partial waves and to shape resonances which may be amenable to experimental detection.

Reaching the cold regime: S(^1D) + H_2 and the Role of Long-Range Interactions in Open Shell Reactive Collisions

Band-integrated oscillator strengths of the CO A 1 X 1+ transition for 0 v 0 23 and v 00 =0 1 have been calculated from an ab initio dipole transition moment given by highly correlated electronic wave functions. The calculations were carefully optimized to represent the dipole transition mo- ment in the large range of internuclear distances necessary to describe correctly high vibrational levels. The computed oscil- lator strengths agree well with the more recent experimental data available for v 00 =0 . By comparing the present results with previous theoretical works, we estimate that the resulting line strengths for the higher v 0 vibrational levels should be the

http://aa.springer.de/papers/9346002/2300699.pdf

Fabrice Dayou

Papers

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

Reaching the cold regime: S(^1D) + H_2 and the Role of Long-Range Interactions in Open Shell Reactive Collisions

Ab initio calculation of the dipole transition moment and band oscillator strengths of the co (a-x) transition

Ro-vibrational excitation of SiO by collision with helium at high temperature

Rotationally inelastic collisions of SiO with H 2