An accurate knowledge of the long-range interaction potential for the ground and first few excited electronic states is needed for quantitative prediction of the rate coefficients for astrochemical reactions at low temperatures. Some reactions important for astrochemical modeling include an open-shell atom as one of the fragments. Due to the interplay between the spin-orbit and quadrupole interactions such reactions require a special treatment. In this paper we derive the general expressions for the energy levels for such systems, apply them to the C2H(2Σ+)+O(3P) reaction, and compare the results with ab initio calculations.

Comets are made of ices, organics and minerals that record the chemistry of the outer regions of the primitive solar nebula where they agglomerated 4.6 Gyr ago. Compositional analyses of comets can provide important clues on the chemical and physical processes that occurred in the early phases of Solar System formation, and possibly in the natal molecular cloud that predated the formation of the solar nebula. This paper presents a short review of our present knowledge of the composition of comets. Implications for the origin of cometary materials are discussed.

The infrared spectra of many galactic and extragalactic objects are dominated by emission features at 3.3, 6.2, 7.7, 8.6 and 11.2 μm. The carriers of these features remained a mystery for almost a decade, hence the bands were dubbed the unidentified infrared (UIR) bands. Since the mid-80's, the UIR bands are generally attributed to the IR fluorescence of Polycyclic Aromatic Hydrocarbon molecules (PAHs) upon absorption of UV photons – the PAH hypothesis. Here we review the progress made over the past 25 years in understanding the UIR bands and their carriers.

Gisbert Winnewisser, emeritus Professor of Physics at the University of Köln, passed away in March 2011 after a long illness. His dedication to molecular spectroscopy in the laboratory and in the interstellar medium, coupled with his very influential voice for molecular science will be extremely difficult to replace.

An overview of the important thermal and chemical processes in “photon-dominated regions” or “photo-dissociation regions” (PDRs) and “X-ray dominated regions” (XDRs) is presented. Applications of the models are shown to observations of the ultra-luminous infrared galaxy Mrk 231, and the starburst galaxy M 82.

Recent models of hot cores have incorporated previously-uninvestigated chemical pathways that lead to the formation of complex organic molecules (COMs; i.e. species containing six or more atoms). In addition to the gas-phase ion-molecule reactions long thought to dominate the organic chemistry in these regions, these models now include photodissociation-driven grain surface reaction pathways that can also lead to COMs. Here, simple grain surface ice species photodissociate to form small radicals such as OH, CH3, CH2OH, CH3O, HCO, and NH2. These species become mobile at temperatures above 30 K during the warm-up phase of star formation. Radical-radical addition reactions on grain surfaces can then form an array of COMs that are ejected into the gas phase at higher temperatures. Photodissociation experiments on pure and mixed ices also show that these complex molecules can indeed form from simple species. The molecules predicted to form from this type of chemistry reasonably match the organic inventory observed in high mass hot cores such as Sgr B2(N) and Orion-KL. However, the relative abundances of the observed molecules differ from the predicted values, and also differ between sources. Given this disparity, it remains unclear whether grain surface chemistry governed by photodissociation is the dominant mechanism for the formation of COMs, or whether other unexplored gas-phase reaction pathways could also contribute significantly to their formation. The influence that the physical conditions of the source have on the chemical inventory also remains unclear. Here we overview the chemical pathways for COM formation in hot cores. We also present new modeling results that begin to narrow down the possible routes for production of COMs based on the observed relative abundances of methyl formate (HCOOCH3) and its C2H4O2 structural isomers.

Solid state spectroscopy continues to be an important source of information on the mineralogical composition and physical properties of dust grains both in space and on planetary surfaces. With only a few exceptions, artificially produced or natural terrestrial analog materials, rather than ‘real’ cosmic dust grains, are the subject of solid state astrophysics. The Jena laboratory has provided a large number of data sets characterizing the UV, optical and infrared properties of such cosmic dust analogs. The present paper highlights recent developments and results achieved in this context, focussing on ‘non-standard conditions’ such as very low temperatures, very high temperatures and very long wavelengths.

I present an overview of the molecular gas observations in high redshift galaxies. This field has seen tremendous progress in the past few years, with an increased number of detections of other molecules than CO. The molecular line observations are done towards different classes of massive starbursts, including submillimeter galaxies, quasars, and massive gas-rich disks. I will highlight results of detections of HCN, HCO+, and other small molecules, as well as the Spitzer detections of PAHs. Additionally, I will discuss about the excitation of CO and other species in the high-z galaxies and put this in the context of new telescopes such as ALMA.

Spectral surveys in the past were a hobby of a few, usually restricted to strong, line-rich and close-by sources which were considered templates for source classes, e.g. Orion KL for hot cores, IRC+10216 for AGB stars, and CRL618 for protoplanetary nebulae. Not any more, since with the large bandwidths and high sensitivities of modern instruments, notably ALMA, all but a few sources will show many lines from many molecules at every observations. So (involuntary) line surveys will be the norm rather than the exception. A common strategy is to ignore all lines but the few one is interested in. Since all data will be available through the archive, this does not mean that the data are lost, since eventually the information will be extracted. Another strategy is to take the bull by the horns, and try to analyze all or at least a large portion of the spectrum. This includes the steps of line identification, source modeling and linking to physical and chemical models. With the data volumes at hand doing it the traditional, pedestrian, way is somewhere between impractical and impossible, semi-automatic methods need to be employed.

Water is observed in many astrophysical environments in both gas and solid phase. Water ice, for its specific properties, is probably the most important template that structures the gas-solid interaction. In cold environments, its synthesis is supposed to occur directly in the solid phase and then water acts as a catalytic matrix for subsequent synthesis of various molecules. When the medium begins to warm again, water sublimates and nourishes the gas phase, as occurs for example in comets or in star forming regions. Over the last four years, water formation on cold surfaces has been studied experimentally. Different precursors (O, O2, O3. . .) have been used to understand the complex mechanisms that take place. Although numerous questions remain unanswered, at present, it is clear that water is easily formed by different pathways, and that the ice formed has an amorphous structure. The recent observations of the ortho/para ratio of water with Herschel satellite have similarities with the previous o/p ratio observations of water in comets. Some experimental work have been recently reported in this domain, mostly rare gas matrix studies where nuclear spin conversion is measured even at 4.2 K. H2 molecules adsorbed on amorphous solid water ice also exhibit a nuclear spin conversion in presence of a tiny fraction of O2. Finally, I will discuss if microphysics properties of water desorption can explain the o/p ratio values observed.

Over the last 20 years, we have discovered that we live in a molecular Universe: A Universe with a rich and varied organic inventory; A Universe where molecules are abundant and widespread; A Universe where molecules play a central role in key processes that dominate the structure and evolution of galaxies; A Universe where molecules provide convenient thermometers and barometers to probe local physical conditions; A Universe where molecules can work together to form such complex species as you and me. Understanding the origin and evolution of interstellar and circumstellar molecules is thus key to understanding the Universe around us and our place in it and has become a fundamental goal of modern astrophysics. This review focuses on the organic inventory and the chemical processes that may play a role in stablishing molecular complexity in regions of planet formation.

Information about the rate coefficients and products of processes that occur in the interstellar medium are required as input to computer models that seek to reproduce the abundances of the rich variety of molecules that have been observed in different regions of the interstellar medium. In this brief review, I seek to identify the different kinds of gas-phase processes for which information is required and to consider the experimental, theoretical, and semi-empirical methods which are employed to measure or predict rate coefficients, k(T), and how they depend on temperature (T) – and also how the products of reactions can, in favourable cases, be observed.

The late stages of stellar evolution from the Asymptotic Giant Branch (AGB) to planetary nebulae represent the most active phase of molecular synthesis in a star's life. Over 60 molecular species, including inorganics, organics, radicals, chains, rings, and molecular ions have been detected in the circumstellar envelopes of evolved stars. Most interestingly, complex organic compounds of aromatic and aliphatic structures are synthesized over very short time intervals after the end of the AGB. Also appeared during the post-AGB evolution are the unidentified 21 and 30 μm emission features, which are believed to originate from carbonaceous compounds.

The circumstellar environment is an ideal laboratory for the testing of theories of chemical synthesis. The distinct spectral behavior among AGB stars, proto-planetary nebulae (PPN), and planetary nebulae (PN) and the short evolutionary time scales that separate these stages pose severe constraints on models. In this paper, we will present an observational summary of the chemical synthesis in the late stages of stellar evolution, discuss chemical and physical processes at work, and speculate on the possible effects these chemical products have on the Galaxy and the Solar System.

The estimation of molecular abundances in interstellar clouds from spectroscopic observations requires radiative transfer calculations, which depend on basic molecular input data. This paper reviews recent developments in the fields of molecular data and radiative transfer. The first part is an overview of radiative transfer techniques, along with a “road map” showing which technique should be used in which situation. The second part is a review of measurements and calculations of molecular spectroscopic and collisional data, with a summary of recent collisional calculations and suggested modeling strategies if collision data are unavailable. The paper concludes with an overview of future developments and needs in the areas of radiative transfer and molecular data.

TTauri disks located in nearby star-forming regions (e.g. Taurus-Auriga at 140 pc) are thought to be the site of planet formation, since proto-planetary disks orbiting around active (still accreting) TTauri stars should contain, in many cases, enough gas to form giant gaseous planets. As such, circumstellar disks are ideal laboratories to study planet formation, provided the gas and dust observations have enough sensitivity and resolving power. I will focus in these proceedings, on recent results of molecular observations which unveil the physical conditions of gas disks and reveal the weakness of our current understanding and modeling.

The giant planets of our solar system contain a record of elemental and isotopic ratios of keen interest for what they tell us about the origin of the planets and in particular the volatile compositions of the solid phases. In situ measurements of the Jovian atmosphere performed by the Galileo Probe during its descent in 1995 demonstrate the unique value of such a record, but limited currently by the unknown abundance of oxygen in the interior of Jupiter–a gap planned to be filled by the Juno mission set to arrive at Jupiter in July of 2016. Our lack of knowledge of the oxygen abundance allows for a number of models for the Jovian interior with a range of C/O ratios. The implications for the origin of terrestrial water are briefly discussed. The complementary data sets for Saturn may be obtained by a series of very close, nearly polar orbits, at the end of the Cassini-Huygens mission in 2016-2017, and the proposed Saturn Probe. This set can only obtain what we have for Jupiter if the Saturn Probe mission carries a microwave radiometer.

The astronomical detection of molecular anions has prompted our study of their chemical reactions with atomic species that are abundant in the interstellar medium. We have recently explored the chemistry of a variety of Cx Ny− anions with hydrogen atoms and determined their reaction rate constants and products using the flowing afterglow-selected ion flow tube technique. Computational studies allow characterization of the structures of reactants and products, as well as the energetics along the reaction pathway. For anions containing one or two nitrogen atoms, reactions with hydrogen atoms are facile, and proceed primarily by associative detachment. In contrast, anions containing three nitrogen atoms are unreactive with hydrogen atoms due to reaction barriers and unfavorable thermodynamics.

The chemical composition of a protoplanetary disk is determined not only by in situ chemical processes during the disk phase, but also by the history of the gas and dust before it accreted from the natal envelope. In order to understand the disk's chemical composition at the time of planet formation, especially in the midplane, one has to go back in time and retrace the chemistry to the molecular cloud that collapsed to form the disk and the central star. Here we present a new astrochemical model that aims to do just that. The model follows the core collapse and disk formation in two dimensions, which turns out to be a critical upgrade over older collapse models. We predict chemical stratification in the disk due to different physical conditions encountered along different streamlines. We argue that the disk-envelope accretion shock does not play a significant role for the material in the disk at the end of the collapse phase. Finally, our model suggests that complex organic species are formed on the grain surfaces at temperatures of 20 to 40 K, rather than in the gas phase in the T > 100 K hot corino.