Collisional excitation of water by hydrogen atoms

We present quantum dynamical calculations that describe the rotational excitation of H$_2$O due to collisions with H atoms. We used a recent, high accuracy potential energy surface, and solved the collisional dynamics with the close-coupling formalism, for total energies up to 12 000 cm$^{-1}$. From these calculations, we obtained collisional rate coefficients for the first 45 energy levels of both ortho- and para-H$_2$O and for temperatures in the range T = 5-1500 K. These rate coefficients are subsequently compared to the values previously published for the H$_2$O / He and H$_2$O / H$_2$ collisional systems. It is shown that no simple relation exists between the three systems and that specific calculations are thus mandatory

Causes et conséquences de la consommation de l'oxygène par les moûts de raisin

La consommation de l'oxygène par les moûts est mise en évidence et sa vitesse mesurée à l'aide d'une électrode à oxygène. Cette consommation est essentiellement d'origine enzymatique et fait intervenir la tyrosinase (catéchol oxydase) du raisin et la laccase de Botrytis cinerea, polyphénoloxydases catalysant l'oxydation des composés phénoliques du moût à partir de l'oxygène moléculaire. L'évolution de la consommation de l'oxygène par les moûts est suivie au cours de leur oxydation, au cours de traitements préfermentaires du moût tels que le sulfitage et le débourbage et en fonction de la température. Les conséquences de ces résultats sur la technologie de la production des vins sont discutées.Causes and consequences of oxygen consumption by grape mustsThe occurence of oxygen consumption by grape musts is shown. Its rate is measured by the use of a Clark oxygen electrode. This oxygen consumption is mainly due to enzymes which are a tyrosinase (catechol oxidase) from grape and a laccase from Botrytis cinerea. Bath polyphenoloxydases catalyze the oxidation of must phenolic compounds by atmospheric oxygen. The evolution of the oxygen consumption by musts is studied in the course of the treatments they receive before their fermentation. The importance of the oxygen consumption by musts with regard to the technology of winemaking is discussed

Quasi-classical rate coefficient calculations for the rotational (de)excitation of H2O by H2

The interpretation of water line emission from existing observations and future HIFI/Herschel data requires a detailed knowledge of collisional rate coefficients. Among all relevant collisional mechanisms, the rotational (de)excitation of H2O by H2 molecules is the process of most interest in interstellar space. To determine rate coefficients for rotational de-excitation among the lowest 45 para and 45 ortho rotational levels of H2O colliding with both para and ortho-H2 in the temperature range 20-2000 K. Rate coefficients are calculated on a recent high-accuracy H2O-H2 potential energy surface using quasi-classical trajectory calculations. Trajectories are sampled by a canonical Monte-Carlo procedure. H2 molecules are assumed to be rotationally thermalized at the kinetic temperature. By comparison with quantum calculations available for low lying levels, classical rates are found to be accurate within a factor of 1-3 for the dominant transitions, that is those with rates larger than a few 10^{-12}cm^{3}s^{-1}. Large velocity gradient modelling shows that the new rates have a significant impact on emission line fluxes and that they should be adopted in any detailed population model of water in warm and hot environments.Comment: 8 pages, 2 figures, 1 table (the online material (4 tables) can be obtained upon request to [email protected]

Rotational Excitation of HC_3N by H_2 and He at low temperatures

Rates for rotational excitation of HC3N by collisions with He atoms and H2 molecules are computed for kinetic temperatures in the range 5-20K and 5-100K, respectively. These rates are obtained from extensive quantum and quasi-classical calculations using new accurate potential energy surfaces (PES)

Physical conditions in the ISM towards HD185418

We have developed a complete model of the hydrogen molecule as part of the spectral simulation code Cloudy. Our goal is to apply this to spectra of high-redshift star-forming regions where H2 absorption is seen, but where few other details are known, to understand its implication for star formation. The microphysics of H2 is intricate, and it is important to validate these numerical simulations in better-understood environments. This paper studies a well-defined line-of-sight through the Galactic interstellar medium (ISM) as a test of the microphysics and methods we use. We present a self-consistent calculation of the observed absorption-line spectrum to derive the physical conditions in the ISM towards HD185418, a line-of-sight with many observables. We deduce density, temperature, local radiation field, cosmic ray ionization rate, chemical composition and compare these conclusions with conditions deduced from analytical calculations. We find a higher density, similar abundances, and require a cosmic ray flux enhanced over the Galactic background value, consistent with enhancements predicted by MHD simulations.Comment: 31 pages, accepted for publication in Ap

Excitation and abundance study of CO+ in the interstellar medium

Observations of CO+ suggest column densities on the order 10^12 cm^-2 that can not be reproduced by many chemical models. CO+ is more likely to be destroyed than excited in collisions with hydrogen. An anomalous excitation mechanism may thus have to be considered when interpreting CO^+ observations. Chemical models are used to perform a parameter study of CO^+ abundances. Line fluxes are calculated for N(CO+)=10^12 cm^-2 and different gas densities and temperatures using a non-LTE escape probability method. The chemical formation and destruction rates are considered explicitly in the detailed balance equations of the radiative transfer. In addition, the rotational levels of CO+ are assumed to be excited upon chemical formation according to a formation temperature. It is found, that chemical models are generally able to produce high fractional CO+ abundances (x(CO+) =10^-10). In a far-ultraviolet (FUV) dominated environment, however, high abundances of CO+ are only produced in regions with a Habing field G0 > 100 and T(kin) > 600 K, posing a strong constraint on the gas temperature. For gas densities >10^6 cm^-3 and temperatures > 600 K, the combination of chemical and radiative transfer analysis shows little effect on intensities of CO+ lines with upper levels N_up <= 3. Significantly different line fluxes are calculated with an anomalous excitation mechanism, however, for transitions with higher upper levels and densities >10^6 cm ^ -3. The Herschel Space Observatory is able to reveal such effects in the terahertz wavelength regime. Ideal objects to observe are protoplanetary disks with densities 10^6 cm^-3. It is finally suggested that the CO+ chemistry may be well understood and that the abundances observed so far can be explained with a high enough gas temperature and a proper geometry.Comment: 9 pages, 7 figure

UV femtosecond laser cleaning of encrusted historical stained-glasses

Laser irradiation enables the removal of unwanted surface deposits from different materials in a safe and controllable manner. Laser parameters should be carefully selected to achieve the removal of the target contaminants without inducing damage to the substrate. Ultra-short pulse lasers have opened new opportunities for safe and controlled decontamination of cultural heritage materials because the thickness of material that is affected by the laser is limited. In this study, an ultraviolet femtosecond pulsed laser was used for the removal of unwanted encrustation formed on the surface of an historical colourless stained-glass sample from the Cuenca Cathedral in Spain. One of the sides of this glass exhibits a reddish-brown grisaille that also has to be preserved. A laser cleaning process has been designed to avoid heat accumulation while controlling the thickness of ablated material. In this context, a multi-step process was selected in order to be able to eliminate, in a controlled way, the crust layer without damaging the grisaille layer, or the glass substrate. In this case, laser irradiation in beam scanning mode with a pulse repetition frequency of 10 kHz proved to be effective for the safe cleaning of the glass. The latter was analysed before and after laser cleaning by optical and confocal microscopy, scanning electron microscopy, energy dispersive X-ray spectroscopy, X-ray fluorescence, and Raman spectroscopy, confirming that the crust layer was effectively eliminated without damaging the surface

Mixed Quantum/Classical Approach for Description of Molecular Collisions in Astrophysical Environments

An efficient and accurate mixed quantum/classical theory approach for computational treatment of inelastic scattering is extended to describe collision of an atom with a general asymmetric-top rotor polyatomic molecule. Quantum mechanics, employed to describe transitions between the internal states of the molecule, and classical mechanics, employed for description of scattering of the atom, are used in a self-consistent manner. Such calculations for rotational excitation of HCOOCH3 in collisions with He produce accurate results at scattering energies above 15 cm–1, although resonances near threshold, below 5 cm–1, cannot be reproduced. Importantly, the method remains computationally affordable at high scattering energies (here up to 1000 cm–1), which enables calculations for larger molecules and at higher collision energies than was possible previously with the standard full-quantum approach. Theoretical prediction of inelastic cross sections for a number of complex organic molecules observed in space becomes feasible using this new computational tool

Submillimetre line spectrum of the Seyfert galaxy NGC1068 from the Herschel-SPIRE Fourier Transform Spectrometer

The first complete submillimetre spectrum (190-670um) of the Seyfert 2 galaxy NGC1068 has been observed with the SPIRE Fourier Transform Spectrometer onboard the {\it Herschel} Space Observatory. The sequence of CO lines (Jup=4-13), lines from water, the fundamental rotational transition of HF, two o-H_2O+ lines and one line each from CH+ and OH+ have been detected, together with the two [CI] lines and the [NII]205um line. The observations in both single pointing mode with sparse image sampling and in mapping mode with full image sampling allow us to disentangle two molecular emission components, one due to the compact circum-nuclear disk (CND) and one from the extended region encompassing the star forming ring (SF-ring). Radiative transfer models show that the two CO components are characterized by density of n(H_2)=10^4.5 and 10^2.9 cm^-3 and temperature of T=100K and 127K, respectively. The comparison of the CO line intensities with photodissociation region (PDR) and X-ray dominated region (XDR) models, together with other observational constraints, such as the observed CO surface brightness and the radiation field, indicate that the best explanation for the CO excitation of the CND is an XDR with density of n(H_2) 10^4 cm^-3 and X-ray flux of 9 erg s^-1 cm^-2, consistent with illumination by the active galactic nucleus, while the CO lines in the SF-ring are better modeled by a PDR. The detected water transitions, together with those observed with the \her \sim PACS Spectrometer, can be modeled by an LVG model with low temperature (T_kin \sim 40K) and high density (n(H_2) in the range 10^6.7-10^7.9 cm^-3).Comment: Accepted for publication on the Astrophysical Journal, 30 August 201