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]

Laser-induced electron emission from a tungsten nanotip: identifying above threshold photoemission using energy-resolved laser power dependencies

We present an experiment studying the interaction of a strongly focused 25 fs laser pulse with a tungsten nanotip, investigating the different regimes of laser-induced electron emission. We study the dependence of the electron yield with respect to the static electric field applied to the tip. Photoelectron spectra are recorded using a retarding field spectrometer and peaks separated by the photon energy are observed with a 45 % contrast. They are a clear signature of above threshold photoemission (ATP), and are confirmed by extensive spectrally resolved studies of the laser power dependence. Understanding these mechanisms opens the route to control experiment in the strong-field regime on nanoscale objects.Comment: 9 pages, 6 figure

Topological properties of quantum periodic Hamiltonians

We consider periodic quantum Hamiltonians on the torus phase space (Harper-like Hamiltonians). We calculate the topological Chern index which characterizes each spectral band in the generic case. This calculation is made by a semi-classical approach with use of quasi-modes. As a result, the Chern index is equal to the homotopy of the path of these quasi-modes on phase space as the Floquet parameter (\theta) of the band is varied. It is quite interesting that the Chern indices, defined as topological quantum numbers, can be expressed from simple properties of the classical trajectories.Comment: 27 pages, 14 figure

The IRAM-30m line survey of the Horsehead PDR: III. High abundance of complex (iso-)nitrile molecules in UV-illuminated gas

Complex (iso-)nitrile molecules, such as CH3CN and HC3N, are relatively easily detected in our Galaxy and in other galaxies. We constrain their chemistry through observations of two positions in the Horsehead edge: the photo-dissociation region (PDR) and the dense, cold, and UV-shielded core just behind it. We systematically searched for lines of CH3CN, HC3N, C3N, and some of their isomers in our sensitive unbiased line survey at 3, 2, and 1mm. We derived column densities and abundances through Bayesian analysis using a large velocity gradient radiative transfer model. We report the first clear detection of CH3NC at millimeter wavelength. We detected 17 lines of CH3CN at the PDR and 6 at the dense core position, and we resolved its hyperfine structure for 3 lines. We detected 4 lines of HC3N, and C3N is clearly detected at the PDR position. We computed new electron collisional rate coefficients for CH3CN, and we found that including electron excitation reduces the derived column density by 40% at the PDR position. While CH3CN is 30 times more abundant in the PDR than in the dense core, HC3N has similar abundance at both positions. The isomeric ratio CH3NC/CH3CN is 0.15+-0.02. In the case of CH3CN, pure gas phase chemistry cannot reproduce the amount of CH3CN observed in the UV-illuminated gas. We propose that CH3CN gas phase abundance is enhanced when ice mantles of grains are destroyed through photo-desorption or thermal-evaporation in PDRs, and through sputtering in shocks. (abridged)Comment: Accepted for publication in Astronomy & Astrophysic

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

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)

Environmental protection of titanium alloys in centrifugal compressors at 500°C in saline atmosphere

The use of the titanium alloy Ti-6246 (Ti–6Al–2Sn–4Zr–6Mo, wt-%) for gas turbine compressors allows an increase in working temperature and stress level. Under severe service conditions, the material experiences combined high temperature and high mechanical stress and, in saline atmospheres, stress corrosion cracking (SCC) can occur, leading to catastrophic mechanical failure. The present study was performed to evaluate the potential of several surface treatments to protect Ti-6246 alloy, after salt deposit, from hot salt SCC at temperatures ?500°C and 500 MPa static mechanical stress conditions. Shot peening, thermal oxidation and metal–ceramic coatings were investigated. Experimental results confirm the existence of brittle stress corrosion phenomena marked by a low residual elongation of test samples and the presence of oxides on the fracture surfaces. Both shot peening and metal–ceramic coatings increase the hot salt SCC resistance of the alloy. Times to rupture were improved by a factor of 3 for shot peening and by a factor of 10 for metal–ceramic coatings. Inversely, the time to rupture of preoxidised alloys has been halved compared with uncoated alloys. As well as these interesting quantitative results, structural studies of metal–ceramic coatings showed that they are mechanically and chemically compatible with the titanium alloy substructure and should work under severe thermomechanical stresses and aggressive atmospheres

Band Distributions for Quantum Chaos on the Torus

Band distributions (BDs) are introduced describing quantization in a toral phase space. A BD is the uniform average of an eigenstate phase-space probability distribution over a band of toral boundary conditions. A general explicit expression for the Wigner BD is obtained. It is shown that the Wigner functions for {\em all} of the band eigenstates can be reproduced from the Wigner BD. Also, BDs are shown to be closer to classical distributions than eigenstate distributions. Generalized BDs, associated with sets of adjacent bands, are used to extend in a natural way the Chern-index characterization of the classical-quantum correspondence on the torus to arbitrary rational values of the scaled Planck constant.Comment: 12 REVTEX page

Upper bound on the density of Ruelle resonances for Anosov flows

Using a semiclassical approach we show that the spectrum of a smooth Anosov vector field V on a compact manifold is discrete (in suitable anisotropic Sobolev spaces) and then we provide an upper bound for the density of eigenvalues of the operator (-i)V, called Ruelle resonances, close to the real axis and for large real parts.Comment: 57 page

Collisional excitation of doubly and triply deuterated ammonia ND2_2H and ND3_3 by H2_2

The availability of collisional rate coefficients is a prerequisite for an accurate interpretation of astrophysical observations, since the observed media often harbour densities where molecules are populated under non--LTE conditions. In the current study, we present calculations of rate coefficients suitable to describe the various spin isomers of multiply deuterated ammonia, namely the ND$_2$H and ND$_3$ isotopologues. These calculations are based on the most accurate NH$_3$--H$_2$ potential energy surface available, which has been modified to describe the geometrical changes induced by the nuclear substitutions. The dynamical calculations are performed within the close--coupling formalism and are carried out in order to provide rate coefficients up to a temperature of $T$ = 50K. For the various isotopologues/symmetries, we provide rate coefficients for the energy levels below $\sim$ 100 cm$^{-1}$. Subsequently, these new rate coefficients are used in astrophysical models aimed at reproducing the NH$_2$D, ND$_2$H and ND$_3$ observations previously reported towards the prestellar cores B1b and 16293E. We thus update the estimates of the corresponding column densities and find a reasonable agreement with the previous models. In particular, the ortho--to--para ratios of NH$_2$D and NHD$_2$ are found to be consistent with the statistical ratios