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Improved opacities are needed for modelling the atmospheres and evolution of cool carbon-rich stars and extra-solar planets; in particular, contributions made by the astrophysically important propadienediylidene (C$_3$) molecule need, at a minimum, to be determined using a line list which includes all significant transitions in the energy range of interest. We report variational calculations giving ro-vibrational energy levels and corresponding line-strengths for $^{12}$C$_3$, $^{12}$C$^{13}$C$^{12}$C and $^{12}$C$^{12}$C$^{13}$C. In the $^{12}$C$_3$ case we obtain 2166503 ro-vibrational state energies $\le$ 20000 cm$^{-1}$ for the electronic $\tilde{X}^1 \Sigma_g^+$ ground-state. Comparison with experiment indicates a maximum error of +/- 0.03 cm$^{-1}$ in calculated positions of lines involving an upper state energy $\lesssim$ 4000 cm$^{-1}$. For lines with upper state energies $\gtrsim$ 4000 cm$^{-1}$ to have comparable line-position accuracies, conical intersections would need to be accounted for in an adopted potential energy surface. Line lists and associated opacities are provided in the ExoMol Database http://www.exomol.com )., Comment: To be published in Monthly Notices of the Royal Astronomical Society

Multichannel quantum defect theory is applied in the treatment of the dissociative recombination and vibrational excitation processes for the BeD$^+$ ion in the twenty four vibrational levels of its ground electronic state ($\textrm{X}\,{^{1}\Sigma^{+}},v_{i}^{+}=0\ldots 23$). Three electronic symmetries of BeD$^{**}$ states (\ensuremath{^{2}\Pi}, \ensuremath{^{2}\Sigma^{+}}, and \ensuremath{^{2}\Delta}), are considered in the calculation of cross sections and the corresponding rate coefficients. The incident electron energy range is $10^{-5}$--2.7 eV and the electron temperature range is 100--5000~K. The vibrational dependence of these collisional processes is highlighted. The resulting data are useful in magnetic confinement fusion edge plasma modelling and spectroscopy, in devices with beryllium based main chamber materials, such as ITER and JET, and operating with the deuterium-tritium fuel mix. An extensive rate coefficients database is presented in graphical form and also by analytic fit functions whose parameters are tabulated in the supplementary material., Comment: 7 pages, 5 figures, 3 tables

Calculations are performed for electron collision with the methylene molecular ion CH$_2^+$ in its bent equilibrium geometry, with the goal to obtain cross sections for electron impact excitation and dissociation. The polyatomic version of the UK molecular R-matrix codes was used to perform an initial configuration-interaction calculation on the doublet and quartet states of the CH$_2^+$ ion. Subsequently, scattering calculations are performed to obtain electron impact electronic excitation and dissociation cross sections and, additionally, the bound states of the CH$_2$ molecule and Feshbach resonances in the $e$-CH$_2^+$ system., Comment: 6 pages, 6 figures and 3 tables

A series of Multichannel Quantum Defect Theory-based computations have been performed, in order to produce the cross sections of rotational transitions (excitations $N_{i}^{+}-2 \rightarrow$ $N_{i}^{+}$, de-excitations $N_{i}^{+}$ $\rightarrow$ $N_{i}^{+}-2$, with $N_{i}^{+}=2$ to $10$) and of their competitive process, the dissociative recombination, induced by collisions of HD$^+$ ions with electrons in the energy range $10^{-5}$ to 0.3 eV. Maxwell anisotropic rate coefficients, obtained from these cross sections in the conditions of the Heidelberg Test Storage Ring (TSR) experiments ($k_{B}T_{t}=2.8$ meV and $k_{B}T_{l}=45$ $\mu$eV), have been reported for those processes in the same electronic energy range. Maxwell isotropic rate coefficients have been as well presented for electronic temperatures up to a few hundreds of Kelvins. Very good overall agreement is found between our results for rotational transitions and the former theoretical computations as well as with experiment. Furthermore, owing to the full rotational computations performed, the accuracy of the resulting dissociative recombination cross sections is considerably improved., Comment: 9 pages, 8 figures, 1 table. arXiv admin note: text overlap with arXiv:1107.5267

The latest molecular data - potential energy curves and Rydberg$/$valence interactions - characterizing the super-excited electronic states of CO are reviewed, in order to provide inputs for the study of their fragmentation dynamics. Starting from this input, the main paths and mechanisms for CO$^+$ dissociative recombination are analyzed; its cross sections are computed using a method based on Multichannel Quantum Defect Theory. Convoluted cross sections, giving both isotropic and anisotropic Maxwellian rate-coefficients, are compared with merged-beam and storage-ring experimental results. The calculated cross sections underestimate the measured ones by a factor of $2$, but display a very similar resonant shape. These facts confirm the quality of our approach for the dynamics, and call for more accurate and more extensive molecular structure calculations., Comment: 12 pages, 8 figures 5 tables

The latest molecular data - potential energy curves and Rydberg-valence interactions - characterising the super-excited electronic states of BF are reviewed in order to provide the input for the study of their fragmentation dynamics. Starting from this input, the main paths and mechanisms of BF$^+$ dissociative recombination and vibrational excitation are analysed. Their cross sections are computed for the first time using a method based on the multichannel quantum defect theory (MQDT), and Maxwellian rate-coefficients are calculated and displayed in ready-to-be-used format for low temperature plasma kinetics simulations., Comment: 8 pages, 4 figures, 4 tables

The bound and resonance states along with corresponding autoionization widths for nitrogen sulphide (NS) molecule are determined using electron NS$^+$ cation scattering calculations. The calculations are performed for $^2{\Sigma}^+$, $^2{\Pi}$ and $^2\Delta$ total symmetries using the ab initio R-matrix method for both bound and continuum states. Calculations are performed on a grid of 106 points for internuclear separations between 1.32 and 3 $\AA$. The resonance states yield dissociative potential curves which, when considered together with their widths, provide input for models of different electron-cation collision processes including dissociative recombination, and rotational and vibrational excitation. Curves and couplings which will lead directly to dissociative recombination are identified., Comment: 7 pages, 11 figures

Cross sections and rate coefficients for the Dissociative Recombination (DR) of the NS+ ion induced by collisions with low-energy electrons are reported for temperatures between 10 and 1000 K, relevant to a large range of interstellar cloud temperatures. Uncertainties are discussed for these rates. Comparisons are made with DR rates for the isovalent NO+ molecular ion which are found to be much faster. The present findings lead to a moderate dissociative reaction rate coefficient, smaller by a factor of 2 than the current estimates reported in the different kinetic databases for a temperature of 10 K. We consider that our rate coefficients obtained through multichannel quantum defect theory for NS+ are likely to be better than those displayed in the different kinetic databases., Comment: 6 pages, 8 figures, 2 tables

During the pre-main-sequence (pre-MS) evolution stage of a star, significant amounts of stellar mass are accreted during episodic accretion events, such as multi-decade FUor-type outbursts. Here, we present a near-infrared spectroscopic follow-up study of 33 high-amplitude (most with $\Delta K_s$ > 4 mag) variable sources discovered by the Vista Variables in the Via Lactea (VVV) survey. Based on the spectral features, 25 sources are classified as eruptive young stellar objects (YSOs), including 15 newly identified FUors, six with long-lasting but EXor-like bursts of magnetospheric accretion and four displaying outflow-dominated spectra. By examining the photometric behaviours of eruptive YSOs, we found most FUor-type outbursts have higher amplitudes ($\Delta K_s$ and $\Delta W2$), faster eruptive timescales and bluer infrared colours than the other outburst types. In addition, we identified seven post-main sequence variables apparently associated with deep dipping events and an eruptive star with deep AlO absorption bands resembling those seen in the V838 Mon stellar merger., Comment: 20 pages, 16 figures

Intensities of lines in the near-infrared second overtone band (3--0) of $^{12}$C$^{16}$O are measured and calculated to an unprecedented degree of precision and accuracy. Agreement between theory and experiment to better than 1 $\permil$ is demonstrated by results from two laboratories involving two independent absorption- and dispersion-based cavity-enhanced techniques. Similarly, independent Fourier transform spectroscopy measurements of stronger lines in this band yield mutual agreement and consistency with theory at the 1 $\permil$ level. This set of highly accurate intensities can provide an intrinsic reference for reducing biases in future measurements of spectroscopic peak areas., Comment: main paper plus supporting material

Cross sections and thermal rate coefficients are computed for electron-impact dissociative recombination and vibrational excitation/de-excitation of the N$^+_2$ molecular ion in its lowest six vibrational levels, for collision energies/temperatures up to 2.3 eV/5000 K., Comment: 9 pages, 4 figures, 3 tables

Potassium hydroxide (KOH) and sodium hydroxide (NaOH) are expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering their potential detection. Using robust first-principles methodologies, comprehensive molecular line lists for KOH and NaOH that are applicable for temperatures up to $T=3500$ K are presented. The KOH OYT4 line list covers the 0-6000 cm$^{-1}$ (wavelengths $\lambda > 1.67$ $\mu$m) range and comprises 38 billion transitions between 7.3 million energy levels with rotational excitation up to $J=255$. The NaOH OYT5 line list covers the 0 - 9000 cm$^{-1}$ (wavelengths $\lambda > 1.11$ $\mu$m) range and contains almost 50 billion lines involving 7.9 million molecular states with rotational excitation up to $J=206$. The OYT4 and OYT5 line lists are available from the ExoMol database at www.exomol.com and should greatly aid the study of hot rocky exoplanets.

We present benchmark integrated and differential cross-sections for electron collisions with H$_2$ using two different theoretical approaches, namely, the R-matrix and molecular convergent close-coupling (MCCC). This is similar to comparative studies conducted on electron-atom collisions for H, He and Mg. Electron impact excitation to the $b \ ^3\Sigma_u^+$, $a \ ^3\Sigma_g^+$, $B \ ^1\Sigma_u^+$, $c \ ^3\Pi_u$, $EF \ ^1\Sigma_g^+$, $C \ ^1\Pi_u$, $e \ ^3\Sigma_u^+$, $h \ ^3\Sigma_g^+$, $B' \ ^1\Sigma_u^+$ and $d \ ^3\Pi_u$ excited electronic states are considered. Calculations are presented in both the fixed nuclei and adiabatic nuclei approximations, where the latter is shown only for the $b \ ^3\Sigma_u^+$ state. Good agreement is found for all transitions presented. Where available, we compare with existing experimental and recommended data., Comment: 21 pages, 25 figures

Motivated by the huge need of data for non-equilibrium plasma modeling, a theoretical investigation of dissociative electron attachment to the NO molecule is performed. The calculations presented here are based on the Local-Complex-Potential approach, taking into account five NO$^-$ resonances. Three specific channels of the process are studied, including the production of excited nitrogen atoms $\mathrm{N}(^2\mathrm{D})$ and of its anions N$^-$. Interpretation of the existing experimental data and their comparison with our theoretical result are given. A full set of ro-vibrationally-resolved cross sections and the corresponding rate coefficients are reported. In particular, a relatively notably large cross section of N$^-$ ion formation at low energy of the incident electron and for vibrationally excited NO target is predicted. Finally, molecular rotation effects are discussed., Comment: 7 pages, 7 figures

A new hot line list for the main isotopologue of CO$_2$ is presented. The line list consists of almost 2.5 billion transitions between 3.5 million rotation-vibration states of CO$_2$ in its ground electronic state, covering the wavenumber range 0-20000 cm$^{-1}$ ($\lambda >0.5$ $\mu$m) with the upper and lower energy thresholds of 36 000 cm$^{-1}$ and 16 000 cm$^{-1}$, respectively. The ro-vibrational energies and wavefunctions are computed variationally using the Ames-2 accurate empirical potential energy surface. The ro-vibrational transition probabilities in the form of Einstein coefficients are computed using an accurate ab initio dipole moment surface using variational program TROVE. A new implementation of TROVE which uses an exact nuclear-motion kinetic energy operator is employed. Comparisons with the existing hot line lists are presented. The line list should be useful for atmospheric retrievals of exoplanets and cool stars. The UCL-4000 line list is available from the CDS and ExoMol databases.

The calcium monohydroxide radical (CaOH) is an important astrophysical molecule relevant to cool stars and rocky exoplanets, amongst other astronomical environments. Here, we present a consistent set of highly accurate rovibronic (rotation-vibration-electronic) energy levels for the five lowest electronic states ($\tilde{X}\,^2\Sigma^+$, $\tilde{A}\,^2\Pi$, $\tilde{B}\,^2\Sigma^+$, $\tilde{C}\,^2\Delta$, $\tilde{D}\,^2\Sigma^+$) of CaOH. A comprehensive analysis of the published spectroscopic literature on this system has allowed 1955 energy levels to be determined from 3204 rovibronic experimental transitions, all with unique quantum number labelling and measurement uncertainties. The dataset covers rotational excitation up to $J=62.5$ for molecular states below 29\,000~cm$^{-1}$. The analysis was performed using the MARVEL algorithm, which is a robust procedure based on the theory of spectroscopic networks. The dataset provided will significantly aid future interstellar, circumstellar and atmospheric detections of CaOH, as well as assisting in the design of efficient laser cooling schemes in ultracold molecule research and precision tests of fundamental physics.

Silicon dioxide (SiO$_2$) is expected to occur in the atmospheres of hot rocky super-Earth exoplanets but a lack of spectroscopic data is hampering its possible detection. Here, we present the first, comprehensive molecular line list for SiO$_2$. The line list, named OYT3, covers the wavenumber range 0\,--\,6000~cm$^{-1}$ (wavelengths $\lambda > 1.67$~$\mu$m) and is suitable for temperatures up to $T=3000$~K. Almost 33 billion transitions involving 5.69 million rotation-vibration states with rotational excitation up to $J=255$ have been computed using robust first-principles methodologies. The OYT3 line list is available from the ExoMol database at http://www.exomol.com.

A theoretical investigation of the dissociative excitation by electron impact on the NO molecule is presented, aiming to make up for the lack of data for this process in the literature. A full set of vibrationally-resolved cross sections and corresponding rate coefficients are calculated using the Local-Complex-Potential approach and five resonant states of NO^-., Comment: 5 pages, 3 figures

The chemical environments of young planets are assumed to be largely influenced by impacts of bodies lingering on unstable trajectories after the dissolution of the protoplanetary disk. We explore the chemical consequences of impacts within the context of reducing planetary atmospheres dominated by carbon monoxide, methane and molecular nitrogen. A terawatt high-power laser was selected in order to simulate the airglow plasma and blast wave surrounding the impactor. The chemical results of these experiments are then applied to a theoretical atmospheric model. The impact simulation results in substantial volume mixing ratios within the reactor of 5% hydrogen cyanide (HCN), 8% acetylene (C$_2$H$_2$), 5% cyanoacetylene (HC$_3$N) and 1% ammonia (NH$_3$). These yields are combined with estimated impact rates for the Early Earth to predict surface boundary conditions for an atmospheric model. We show that impacts might have served as sources of energy that would have led to steady-state surface quantities of 0.4% C$_2$H$_2$, 400 ppm HCN and 40 ppm NH$_3$. We provide simulated transit spectra for an Earth-like exoplanet with this reducing atmosphere during and shortly after eras of intense impacts. We predict that acetylene is as observable as other molecular features on exoplanets with reducing atmospheres that have recently gone through their own `Heavy Bombardments', with prominent features at 3.05 $\mu$m and 10.5 $\mu$m., Comment: 26 pages, 12 figures, 2 tables, accepted for publication by The Astrophysical Journal

The R-matrix method is a fully-quantum time-independent scattering method, used to simulate nuclear, electron-atom, electron-ion, electron-molecule scattering and more. Here, a novel R-matrix method, RmatReact, is presented as applied to ultracold (sub-Kelvin) atom-atom scattering. This is in response to experimental methods which in recent decades have facilitated the routine use of ultracold atoms and small molecules in experiments. This project lays the groundwork for future codes to eventually simulate polyatom-polyatom reactive collisions. Results are presented in this paper for numerical comparisons to other established methods, and for resonances in the elastic scattering of ultracold argon atoms., Comment: 18 pages, 3 figures, 2 tables, EFB conference preceedings

A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which reproduces the energies below dissociation with a root mean square deviation of 0.05~\cm; points between dissociation and 75\,000 \cm\ are reproduced with the average accuracy of a few wavenumbers. The new PES75K+ potential combines BOPES75K with adiabatic, relativistic and quantum electrodynamics (QED) surfaces to provide the most accurate representation of the \hp\ global potential to date, overcoming the limitations on previous high accuracy H$_3^+$ PESs near and above dissociation. PES75K+ can be used to provide predictions of bound rovibrational energy levels with an accuracy of approaching 0.1~\cm. Calculation of rovibrational energy levels within PES75K+ suggests that the non-adiabatic correction remains a limiting factor. The PES is also constructed to give the correct asymptotic limit making it suitable for use in studies of the H$^+$\,+\,H$_2$ prototypical chemical reaction. An improved dissociation energy for H$_3^+$ is derived as $D_0\,=\,$35\,076\,$\pm\,2\,$cm$^{-1}$., Comment: 20 pages, 4 figures, 6 tables

Cross sections are presented for dissociative recombination and electron-impact vibrational excitation of the ArH+ molecular ion at electron energies appropriate for the interstellar environment. The R-matrix method is employed to determine the molecular structure data, i.e. the position and width of the resonance states. The cross sections and the corresponding Maxwellian rate coefficients are computed using a method based on the Multichannel Quantum Defect Theory. The main result of the paper is the very low dissociative recombination rate found at temperatures below 1000K. This is in agreement with the previous upper limit measurement in merged beams and offers a realistic explanation to the presence of ArH+ in exotic interstellar conditions., Comment: 6 pages; 7 figures

Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, $^{12}$CH$_3{}^{35}$Cl and $^{12}$CH$_3{}^{37}$Cl. The line lists, OYT-35 and OYT-37, are suitable for temperatures up to $T=1200\,$K and consider transitions with rotational excitation up to $J=85$ in the wavenumber range $0$--$6400\,$cm$^{-1}$ (wavelengths $\lambda> 1.56\,\mu$m). Over 166 billion transitions between 10.2 million energy levels have been calculated variationally for each line list using a new empirically refined potential energy surface, determined by refining to 739 experimentally derived energy levels up to $J=5$, and an established {\it ab initio} dipole moment surface. The OYT line lists show excellent agreement with newly measured high-temperature infrared absorption cross-sections, reproducing both strong and weak intensity features across the spectrum. The line lists are available from the ExoMol database and the CDS database.

Availability of reliable atomic and molecular opacity tables is essential in a wide variety of astronomical modeling: the solar and stellar interiors, stellar and planetary atmospheres, stellar evolution, pulsating stars, and protoplanetary disks, to name a few. With the advancement of powerful research techniques such as helio-seismology and asteroseismology, solar neutrino-flux measurements, exoplanet survey satellites, three-dimensional hydrodynamic atmospheric simulations (including non-LTE and granulation effects), high-performance computing of atomic and molecular data, and innovative plasma experiments the accuracy and completeness of opacity tables is being taken to an unprecedented level. The goal of the second Workshop on Astrophysical Opacities was to gather opacity data producers and consumers from both the atomic and molecular sectors to contribute to solving outstanding problems and to develop more effective and integrated interfaces. In this review we attempt to summa- rize the discussion at the workshop and propose future directions for opacity research., Comment: Second Workshop on Astrophysical Opacities, Kalamazoo, Michigan, USA: 2017 August 1st - 4th. To be published by Astrophysical Society of the Pacific Conference Series

A variationally computed $^{28}$SiH$_4$ rotation-vibration line list applicable for temperatures up to $T=1200\,$K is presented. The line list, called OY2T, considers transitions with rotational excitation up to $J=42$ in the wavenumber range $0$--$5000\,$cm$^{-1}$ (wavelengths $\lambda> 2\,\mu$m). Just under 62.7 billion transitions have been calculated between 6.1 million energy levels. Rovibrational calculations have utilized a new `spectroscopic' potential energy surface determined by empirical refinement to 1452 experimentally derived energy levels up to $J=6$, and a previously reported \textit{ab initio} dipole moment surface. The temperature-dependent partition function of silane, the OY2T line list format, and the temperature dependence of the OY2T line list are discussed. Comparisons with the PNNL spectral library and other experimental sources indicate that the OY2T line list is robust and able to accurately reproduce weaker intensity features. The full line list is available from the ExoMol database and the CDS database., Comment: 11 pages, 9 figures, 3 tables

We present here the analysis of 30 gaseous extrasolar planets, with temperatures between 600 and 2400 K and radii between 0.35 and 1.9 $R_\mathrm{Jup}$. The quality of the HST/WFC3 spatially scanned data combined with our specialized analysis tools allow us to study the largest and most self-consistent sample of exoplanetary transmission spectra to date and examine the collective behavior of warm and hot gaseous planets rather than isolated case-studies. We define a new metric, the Atmospheric Detectability Index (ADI) to evaluate the statistical significance of an atmospheric detection and find statistically significant atmospheres around 16 planets out of the 30 analysed. For most of the Jupiters in our sample, we find the detectability of their atmospheres to be dependent on the planetary radius but not on the planetary mass. This indicates that planetary gravity plays a secondary role in the state of gaseous planetary atmospheres. We detect the presence of water vapour in all of the statistically detectable atmospheres, and we cannot rule out its presence in the atmospheres of the others. In addition, TiO and/or VO signatures are detected with 4$\sigma$ confidence in WASP-76 b, and they are most likely present in WASP-121 b. We find no correlation between expected signal-to-noise and atmospheric detectability for most targets. This has important implications for future large-scale surveys., Comment: 14 pages, 12 figures, 3 tables, published in AJ

We compute molecular continuum orbitals in the single center expansion scheme. We then employ these orbitals to obtain molecular Auger rates and single-photon ionization cross sections to study the interaction of N2 with Free-Electron-Laser (FEL) pulses. The nuclei are kept fixed. We formulate rate equations for the energetically allowed molecular and atomic transitions and we account for dissociation through additional terms in the rate equations. Solving these equations for different parameters of the FEL pulse, allows us to identify the most efficient parameters of the FEL pulse for obtaining the highest contribution of double core hole states (DCH) in the final atomic ion fragments. Finally we identify the contribution of DCH states in the electron spectra and show that the DCH state contribution is more easily identified in the photo-ionization rather than the Auger transitions.

We present a detailed theoretical study of the rotational excitation of CH$^+$ due to reactive and nonreactive collisions involving C$^+(^2P)$, H$_2$, CH$^+$, H and free electrons. Specifically, the formation of CH$^+$ proceeds through the reaction between C$^+(^2P)$ and H$_2(\nu_{\rm H_2}=1, 2)$, while the collisional (de)excitation and destruction of CH$^+$ is due to collisions with hydrogen atoms and free electrons. State-to-state and initial-state-specific rate coefficients are computed in the kinetic temperature range 10-3000~K for the inelastic, exchange, abstraction and dissociative recombination processes using accurate potential energy surfaces and the best scattering methods. Good agreement, within a factor of 2, is found between the experimental and theoretical thermal rate coefficients, except for the reaction of CH$^+$ with H atoms at kinetic temperatures below 50~K. The full set of collisional and chemical data are then implemented in a radiative transfer model. Our Non-LTE calculations confirm that the formation pumping due to vibrationally excited H$_2$ has a substantial effect on the excitation of CH$^+$ in photon-dominated regions. In addition, we are able to reproduce, within error bars, the far-infrared observations of CH$^+$ toward the Orion Bar and the planetary nebula NGC~7027. Our results further suggest that the population of $\nu_{\rm H_2}=2$ might be significant in the photon-dominated region of NGC~7027., Comment: 10 pages, 8 figures, accepted 2017 April 7

We provide cross sections and Maxwell rate coefficients for reactive collisions of slow electrons with BeH$^+$ ions on all the eighteen vibrational levels ($X{^{1}\Sigma^{+}},v_{i}^{+}=0,1,2,\dots,17$) using a Multichannel Quantum Defect Theory (MQDT) - type approach. These data on dissociative recombination, vibrational excitation and vibrational de-excitation are relevant for magnetic confinement fusion edge plasma modelling and spectroscopy, in devices with beryllium based main chamber materials, such as the International Thermonuclear Experimental Reactor (ITER) and the Joint European Torus (JET). Our results are presented in graphical form and as fitted analytical functions, the parameters of which are organized in tables., Comment: Atomic Data and Nuclear Data Tables, in press

Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and widths are computed for each vibrational mode. The calculations assume decoupling between normal modes and employ the local complex potential model for the treatment of the nuclear dynamics, usually adopted for the electron-scattering involving diatomic molecules. Results are presented for excitation up to 10 vibrational levels in each mode and comparison with data present in the literature is discussed.

Resonant vibrational-excitation cross sections and rate constants for electron scattering by molecular oxygen are presented. Transitions between all 42 vibrational levels of O$_2(\textrm{X}\ ^3\Sigma_g^- $) are considered. Molecular rotations are parameterized by the rotational quantum number $J$ which is considered in the range 1 to 151. The lowest four resonant states of O$_2^-$, $^2\Pi_g$, $^2\Pi_u$, $^4\Sigma_u^-$ and $^2\Sigma_u^-$, are taken into account. The calculations are performed using the fixed-nuclei R-matrix approach to determine the resonance positions and widths, and the boomerang model to characterize the nuclei motion. Two energy regions below and above 4~eV are investigated: the first one is characterized by sharp structures in the cross section, and the second by a broad resonance peaked at 10~eV. The computed cross sections are compared with theoretical and experimental results available in literature for both the energy regions, and are made available for use by modelers. The effect of including rotational motion is found to be non-negligible.

Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We concentrate on model uncertainties due to approximations to the fundamental many-body quantum mechanical equations and we aim to provide guidelines to estimate uncertainties as a routine part of computations of data for structure and scattering., Comment: 65 pages, 18 Figures, 3 Tables. J. Phys. D: Appl. Phys. Final accepted version

We report the analysis of two new spectroscopic observations of the super-Earth 55 Cancri e, in the near infrared, obtained with the WFC3 camera onboard the HST. 55 Cancri e orbits so close to its parent star, that temperatures much higher than 2000 K are expected on its surface. Given the brightness of 55 Cancri, the observations were obtained in scanning mode, adopting a very long scanning length and a very high scanning speed. We use our specialized pipeline to take into account systematics introduced by these observational parameters when coupled with the geometrical distortions of the instrument. We measure the transit depth per wavelength channel with an average relative uncertainty of 22 ppm per visit and find modulations that depart from a straight line model with a 6$\sigma$ confidence level. These results suggest that 55 Cancri e is surrounded by an atmosphere, which is probably hydrogen-rich. Our fully Bayesian spectral retrieval code, T-REx, has identified HCN to be the most likely molecular candidate able to explain the features at 1.42 and 1.54 $\mu$m. While additional spectroscopic observations in a broader wavelength range in the infrared will be needed to confirm the HCN detection, we discuss here the implications of such result. Our chemical model, developed with combustion specialists, indicates that relatively high mixing ratios of HCN may be caused by a high C/O ratio. This result suggests this super-Earth is a carbon-rich environment even more exotic than previously thought., Comment: 10 pages, 10 figures, 4 tables, Accepted for publication in ApJ

Chemical models used to study the chemical composition of the gas and the ices in the interstellar medium are based on a network of chemical reactions and associated rate coefficients. These reactions and rate coefficients are partially compiled from data in the literature, when available. We present in this paper kida.uva.2014, a new updated version of the kida.uva public gas-phase network first released in 2012. In addition to a description of the many specific updates, we illustrate changes in the predicted abundances of molecules for cold dense cloud conditions as compared with the results of the previous version of our network, kida.uva.2011., Comment: Accepted for publication in ApJS on February 26th, 2015

State-by-state cross sections for dissociative electron attachment and electron-impact dissociation for molecular oxygen are computed using ab initio resonance curves calculated with the R-matrix method. When O2 is in its vibrational ground state, the main contribution for both processes comes from the $^2\Pi_u$ resonance state of $O_2^-$ but with a significant contribution from the $^4\Sigma$ resonant state. Vibrational excitation leads to an increased contribution from the low-lying $^2\Pi_{g}$ resonance, greatly increased cross sections for both processes, and the threshold moving to lower energies. These results provide important input for models of O2-containing plasmas in nonequilibrium conditions., Comment: 5 figures

Resonant vibrational excitation cross sections and the corresponding rate coefficients for electron-N$_2$ collisions occurring through the N$_2^-(\textrm{X}\ ^2\Pi_g)$ resonant state are reviewed. New calculations are performed using accurate potential energies curves for the N$_2$ electronic ground state, taken from literature, and for the N$_2^-$ resonant state, obtained from $R$-matrix calculations. The calculations are extended also to the resonant excitation processes involving the N$_2$ ground state vibrational continuum, leading to dissociation. Electron impact dissociation is found to be significant from higher vibrational levels. Accurate analytical fits for the complete set of the rate coefficients are provided. The behavior of the dissociative cross sections is investigated for rotationally excited N$_2$ molecules, with $J=50,100$ and 150 and for different vibrational levels.

Resonant vibrational and rotation-vibration excitation cross sections for electron-CO scattering are calculated in the 0-10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occur via the 2{\Pi} shape resonance. Static exchange plus polarization calculations performed using the R-matrix method are used to estimate resonance positions and widths as functions of internuclear separation. The effects of nuclear motion are considered using a local complex potential model. Good agreement is obtained with available experimental data on excitation from the vibrational ground state. Excitation rates and cross sections are provided as a functions of the initial CO vibrational state for all ground state vibrational levels., Comment: 11 pages

We present a novel chemical database for gas-phase astrochemistry. Named the KInetic Database for Astrochemistry (KIDA), this database consists of gas-phase reactions with rate coefficients and uncertainties that will be vetted to the greatest extent possible. Submissions of measured and calculated rate coefficients are welcome, and will be studied by experts before inclusion into the database. Besides providing kinetic information for the interstellar medium, KIDA is planned to contain such data for planetary atmospheres and for circumstellar envelopes. Each year, a subset of the reactions in the database (kida.uva) will be provided as a network for the simulation of the chemistry of dense interstellar clouds with temperatures between 10 K and 300 K. We also provide a code, named Nahoon, to study the time-dependent gas-phase chemistry of 0D and 1D interstellar sources., Comment: Accepted for publication in ApJS

A dedicated mission to investigate exoplanetary atmospheres represents a major milestone in our quest to understand our place in the universe by placing our Solar System in context and by addressing the suitability of planets for the presence of life. EChO -the Exoplanet Characterisation Observatory- is a mission concept specifically geared for this purpose. EChO will provide simultaneous, multi-wavelength spectroscopic observations on a stable platform that will allow very long exposures. EChO will build on observations by Hubble, Spitzer and groundbased telescopes, which discovered the first molecules and atoms in exoplanetary atmospheres. EChO will simultaneously observe a broad enough spectral region -from the visible to the mid-IR- to constrain from one single spectrum the temperature structure of the atmosphere and the abundances of the major molecular species. The spectral range and resolution are tailored to separate bands belonging to up to 30 molecules to retrieve the composition and temperature structure of planetary atmospheres. The target list for EChO includes planets ranging from Jupiter-sized with equilibrium temperatures Teq up to 2000 K, to those of a few Earth masses, with Teq ~300 K. We have baselined a dispersive spectrograph design covering continuously the 0.4-16 micron spectral range in 6 channels (1 in the VIS, 5 in the IR), which allows the spectral resolution to be adapted from several tens to several hundreds, depending on the target brightness. The instrument will be mounted behind a 1.5 m class telescope, passively cooled to 50 K, with the instrument structure and optics passively cooled to ~45 K. EChO will be placed in a grand halo orbit around L2. We have also undertaken a first-order cost and development plan analysis and find that EChO is easily compatible with the ESA M-class mission framework., Comment: Accepted for publication in Experimental Astronomy, 23 pages, 15 figures

Exoplanetary science is among the fastest evolving fields of today's astronomical research. Ground-based planet-hunting surveys alongside dedicated space missions (Kepler, CoRoT) are delivering an ever-increasing number of exoplanets, now numbering at ~690, with ESA's GAIA mission planned to bring this number into the thousands. The next logical step is the characterisation of these worlds: what is their nature? Why are they as they are? The use of the HST and Spitzer Space Telescope to probe the atmospheres of transiting hot, gaseous exoplanets has demonstrated that it is possible with current technology to address this ambitious goal. The measurements have also shown the difficulty of understanding the physics and chemistry of these environments when having to rely on a limited number of observations performed on a handful of objects. To progress substantially in this field, a dedicated facility for exoplanet characterization with an optimised instrument design (detector performance, photometric stability, etc.), able to observe through time and over a broad spectral range a statistically significant number of planets, will be essential. We analyse the performances of a 1.2/1.4m space telescope for exoplanet transit spectroscopy from the visible to the mid IR, and present the SNR ratio as function of integration time and stellar magnitude/spectral type for the acquisition of spectra of planetary atmospheres in a variety of scenarios: hot, warm, and temperate planets, orbiting stars ranging in spectral type from hot F to cool M dwarfs. We include key examples of known planets (e.g. HD 189733b, Cancri 55 e) and simulations of plausible terrestrial and gaseous planets, with a variety of thermodynamical conditions. We conclude that even most challenging targets, such as super-Earths in the habitable-zone of late-type stars, are within reach of a M-class, space-based spectroscopy mission., Comment: v2: minor corrections

We present 'BYTe', a comprehensive 'hot' line list for the ro-vibrational transitions of ammonia, 14NH3, in its ground electronic state. This line list has been computed variationally using the program suite TROVE, a new spectroscopically-determined potential energy surface and an ab initio dipole moment surface. BYTe, is designed to be used at all temperatures up to 1500K. It comprises 1137650964 transitions in the frequency range from 0 to 12000 cm-1, constructed from 1366519 energy levels below 18000 cm-1 having J values below 36. Comparisons with laboratory data confirm the accuracy of the line list which is suitable for modelling a variety of astrophysical problems including the atmospheres of extrasolar planets and brown dwarfs., Comment: the paper has been submitted to MNRAS

We present an analysis of seven primary transit observations of the hot Neptune GJ436b at 3.6, 4.5 and $8~\mu$m obtained with the Infrared Array Camera (IRAC) on the Spitzer Space Telescope. After correcting for systematic effects, we fitted the light curves using the Markov Chain Monte Carlo technique. Combining these new data with the EPOXI, HST and ground-based $V, I, H$ and $K_s$ published observations, the range $0.5-10~\mu$m can be covered. Due to the low level of activity of GJ436, the effect of starspots on the combination of transits at different epochs is negligible at the accuracy of the dataset. Representative climate models were calculated by using a three-dimensional, pseudo-spectral general circulation model with idealised thermal forcing. Simulated transit spectra of GJ436b were generated using line-by-line radiative transfer models including the opacities of the molecular species expected to be present in such a planetary atmosphere. A new, ab-initio calculated, linelist for hot ammonia has been used for the first time. The photometric data observed at multiple wavelengths can be interpreted with methane being the dominant absorption after molecular hydrogen, possibly with minor contributions from ammonia, water and other molecules. No clear evidence of carbon monoxide and dioxide is found from transit photometry. We discuss this result in the light of a recent paper where photochemical disequilibrium is hypothesised to interpret secondary transit photometric data. We show that the emission photometric data are not incompatible with the presence of abundant methane, but further spectroscopic data are desirable to confirm this scenario., Comment: 19 pages, 10 figures, 1 table, Astrophysical Journal in press

The hot Jupiter HD 209458b was observed during primary transit at 3.6, 4.5, 5.8 and 8.0 microns using the Infrared Array Camera (IRAC) on the Spitzer Space Telescope. We detail here the procedures we adopted to correct for the systematic trends present in the IRAC data. The light curves were fitted including limb darkening effects and fitted using Markov Chain Monte Carlo and prayer-bead Monte Carlo techniques, finding almost identical results. The final depth measurements obtained by a combined Markov Chain Monte Carlo fit are at 3.6 microns, 1.469 +- 0.013 % and 1.448 +- 0.013 %; at 4.5 microns, 1.478 +- 0.017 % ; at 5.8 microns, 1.549 +- 0.015 % and at 8.0 microns 1.535 +- 0.011 %. Our results clearly indicate the presence of water in the planetary atmosphere. Our broad band photometric measurements with IRAC prevent us from determining the additional presence of other other molecules such as CO, CO2 and methane for which spectroscopy is needed. While water vapour with a mixing ratio of 10^-4-10^-3 combined with thermal profiles retrieved from the day-side may provide a very good fit to our observations, this data set alone is unable to resolve completely the degeneracy between water abundance and atmospheric thermal profile., Comment: 14 pages, 6 tables, 10 figures, Accepted for publication in MNRAS

The molecular gas composition in the inner 1 kpc disk of the starburst galaxy M82 resembles that of Galactic Photon Dominated Regions (PDRs). In particular, large abundances of the reactive ions HOC+ and CO+ have been measured in the nucleus of this galaxy. To investigate the origin of the large abundances of reactive ions in M82, we have completed our previous 30m HOC+ J=1-0 observations with the higher excitation HCO+ and HOC+ J=4-3 and 3-2 rotational lines. In addition, we have obtained with the IRAM Plateau de Bure Interferometer (PdBI) a 4" resolution map of the HOC+ 1-0 emission, the first ever obtained in a Galactic or extragalactic source. Our HOC+ interferometric image shows that the emission of the HOC+ 1-0 line is mainly restricted to the nuclear disk, with the maxima towards the E. and W. molecular peaks. In addition, line excitation calculations imply that the HOC+ emission arises in dense gas. Therefore, the HOC+ emission is arising in the dense PDRs embedded in the M82 nuclear disk, rather than in the intercloud phase and/or wind. We have improved our previous chemical model of M82 by (i) using the new version of the Meudon PDR code, (ii) updating the chemical network, and (iii) considering two different types of clouds (with different thickness). Most molecular observations (HCO+, HOC+, CO+, CN, HCN, H3O+) are well explained assuming that ~ 87 % of the mass of the molecular gas is forming small clouds (Av=5 mag) while only ~ 13 % of the mass is in large molecular clouds (Av=50 mag). Such small number of large molecular clouds suggests that M82 is an old starburst, where star formation has almost exhausted the molecular gas reservoir., Comment: 10 pages, 6 fig

High resolution spectra of Comet 8P/Tuttle were obtained in the frequency range 3440.6-3462.6 cm-1 on 3 January 2008 UT using CGS4 with echelle grating on UKIRT. In addition to recording strong solar pumped fluorescent (SPF) lines of H2O, the long integration time (152 miutes on target) enabled eight weaker H2O features to be assigned, most of which had not previously been identified in cometary spectra. These transitions, which are from higher energy upper states, are similar in character to the so-called 'SH' lines recorded in the post Deep Impact spectrum of comet Tempel 1 (Barber et al., 2007). We have identified certain characteristics that these lines have in common, and which in addition to helping to define this new class of cometary line, give some clues to the physical processes involved in their production. Finally, we derive an H2O rotational temperature of 62+/- K and a water production rate of (1.4+/-0.3)E28 molecules/s., Comment: Paper has been accepted for publication by MNRAS (11/06/09)

We present the 3.5m SPICA space telescope, a proposed Japanese-led JAXA-ESA mission scheduled for launch around 2017. The actively cooled (<5 K), single aperture telescope and monolithic mirror will operate from ~3.5 to ~210 um and will provide superb sensitivity in the mid- and far-IR spectral domain (better than JWST at lambda > 18 um). SPICA is one of the few space missions selected to go to the next stage of ESA's Cosmic Vision 2015-2025 selection process. In this White Paper we present the main specifications of the three instruments currently baselined for SPICA: a mid-infrared (MIR) coronagraph (~3.5 to ~27 um) with photometric and spectral capabilities (R~200), a MIR wide-field camera and high resolution spectrometer (R~30,000), and a far-infrared (FIR ~30 to ~210 um) imaging spectrometer - SAFARI - led by a European consortium. We discuss their capabilities in the context of MIR direct observations of exo-planets (EPs) and multiband photometry/high resolution spectroscopy observations of transiting exo-planets. We conclude that SPICA will be able to characterize the atmospheres of transiting exo-planets down to the super-Earth size previously detected by ground- or space-based observatories. It will also directly detect and characterize Jupiter/Neptune-size planets orbiting at larger separation from their parent star (>5-10 AU), by performing quantitative atmospheric spectroscopy and studying proto-planetary and debris disks. In addition, SPICA will be a scientific and technological precursor for future, more ambitious, IR space missions for exo-planet direct detection as it will, for example, quantify the prevalence exo-zodiacal clouds in planetary systems and test coronographic techniques, cryogenic systems and lightweight, high quality telescopes. (abridged), Comment: A White Paper for ESA's Exo-Planet Roadmap Advisory Team, submitted on 2008 July 29

A line list of vibration-rotation transitions for 13C substituted HCN is presented. The line list is constructed using known experimental levels where available, calculated levels and ab initio line intensities originally calculated for the major isotopologue. Synthetic spectra are generated and compared with observations for cool carbon star WZ Cas. It is suggested that high resolution HCN spectra recorded near 14 micron should be particularly sensitive to the 13C to 12C ratio., Comment: 8 pages, 6 figs, 3 tables, to appear in MNRAS

We study collisions of para-H$_2$ with five rare gas atomic species (He, Ne, Ar, Kr and Xe) over the range from 1 K to 1 $\mu$ K and evaluate the feasibility of sympathetic cooling H$_2$ with ultracold ground state rare gas atoms co-trapped within a deep optical trap. Collision cross-sections over this large temperature range show that all of these species could be used to cool H$_2$ to ultracold temperatures and that argon and helium are the most promising species for future experiments., Comment: 5 pages, 1 figure, 1 table, submitted for publication

We present high resolution (R = 90,000) mid-infrared spectra of M dwarfs. The mid infrared region of the spectra of cool low mass stars contain pure rotational water vapour transitions that may provide us with a new methodology in the determination of the effective temperatures for low mass stars. We identify and assign water transitions in these spectra and determine how sensitive each pure rotational water transition is to small (25 K) changes in effective temperature. We find that, of the 36 confirmed and assigned pure rotational water transitions, at least 10 should be sensitive enough to be used as temperature indicators., Comment: accepted by MNRAS

Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are carried out at the static and static-plus-polarization levels for describing the interaction forces and the correlation-polarization contributions are found to be an essential component for the correct description of low-energy cross section behavior. The local model potentials derived from density functional theory (DFT) and from the distributed positron model (DPM) are found to produce very high-quality agreement with existing measurements. On the other hand, the less satisfactory agreement between the R-matrix (RM) results and measured data shows the effects of the slow convergence rate of configuration-interaction (CI) expansion methods with respect to the size of the CI-expansion. To contrast the positron scattering findings, results for electron-C$_2$H$_2$ integral and differential cross sections, calculated with both a DFT model potential and the R-matrix method, are compared and analysed around the shape resonance energy region and found to produce better internal agreement.