Investigation of HNCO isomers formation in ice mantles by UV and thermal processing: an experimental approach

Current gas phase models do not account for the abundances of HNCO isomers detected in various environments, suggesting a formation in icy grain mantles. We attempted to study a formation channel of HNCO and its possible isomers by vacuum-UV photoprocessing of interstellar ice analogues containing H$_2$O, NH$_3$, CO, HCN, CH$_3$OH, CH$_4$, and N$_2$ followed by warm-up, under astrophysically relevant conditions. Only the H$_2$O:NH$_3$:CO and H$_2$O:HCN ice mixtures led to the production of HNCO species. The possible isomerization of HNCO to its higher energy tautomers following irradiation or due to ice warm-up has been scrutinized. The photochemistry and thermal chemistry of H$_2$O:NH$_3$:CO and H$_2$O:HCN ices was simulated using the Interstellar Astrochemistry Chamber (ISAC), a state-of-the-art ultra-high-vacuum setup. The ice was monitored in situ by Fourier transform mid-infrared spectroscopy in transmittance. A quadrupole mass spectrometer (QMS) detected the desorption of the molecules in the gas phase. UV-photoprocessing of H$_2$O:NH$_3$:CO/H$_2$O:HCN ices lead to the formation of OCN$^-$ as main product in the solid state and a minor amount of HNCO. The second isomer HOCN has been tentatively identified. Despite its low efficiency, the formation of HNCO and the HOCN isomers by UV-photoprocessing of realistic simulated ice mantles, might explain the observed abundances of these species in PDRs, hot cores, and dark clouds

Sharp values for the constants in the polynomial Bohnenblust-Hille inequality

In this paper we prove that the complex polynomial Bohnenblust-Hille constant for $2$-homogeneous polynomials in ${\mathbb C}^2$ is exactly $\sqrt[4]{\frac{3}{2}}$. We also give the exact value of the real polynomial Bohnenblust-Hille constant for $2$-homogeneous polynomials in ${\mathbb R}^2$. Finally, we provide lower estimates for the real polynomial Bohnenblust-Hille constant for polynomials in ${\mathbb R}^2$ of higher degrees.Comment: 16 page

Extensions of Superscaling from Relativistic Mean Field Theory: the SuSAv2 Model

We present a systematic analysis of the quasielastic scaling functions computed within the Relativistic Mean Field (RMF) Theory and we propose an extension of the SuperScaling Approach (SuSA) model based on these results. The main aim of this work is to develop a realistic and accurate phenomenological model (SuSAv2), which incorporates the different RMF effects in the longitudinal and transverse nuclear responses, as well as in the isovector and isoscalar channels. This provides a complete set of reference scaling functions to describe in a consistent way both $(e, e')$ processes and the neutrino/antineutrino-nucleus reactions in the quasielastic region. A comparison of the model predictions with electron and neutrino scattering data is presented.Comment: 19 pages, 24 figure

Diagnosing shock temperature with NH3_3 and H2_2O profiles

In a previous study of the L1157 B1 shocked cavity, a comparison between NH$_3$(1$_0$-$0_0$) and H$_2$O(1$_{\rm 10}$--1$_{\rm 01}$) transitions showed a striking difference in the profiles, with H$_2$O emitting at definitely higher velocities. This behaviour was explained as a result of the high-temperature gas-phase chemistry occurring in the postshock gas in the B1 cavity of this outflow. If the differences in behaviour between ammonia and water are indeed a consequence of the high gas temperatures reached during the passage of a shock, then one should find such differences to be ubiquitous among chemically rich outflows. In order to determine whether the difference in profiles observed between NH$_3$ and H$_2$O is unique to L1157 or a common characteristic of chemically rich outflows, we have performed Herschel-HIFI observations of the NH$_3$(1$_0$-0$_0$) line at 572.5 GHz in a sample of 8 bright low-mass outflow spots already observed in the H$_2$O(1$_{\rm 10}$--1$_{\rm 01}$) line within the WISH KP. We detected the ammonia emission at high-velocities at most of the outflows positions. In all cases, the water emission reaches higher velocities than NH$_3$, proving that this behaviour is not exclusive of the L1157-B1 position. Comparisons with a gas-grain chemical and shock model confirms, for this larger sample, that the behaviour of ammonia is determined principally by the temperature of the gas.Comment: Accepted for publication in the Monthly Notices of the Royal Astronomical Societ

Excited electronic states from a variational approach based on symmetry-projected Hartree--Fock configurations

Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants. The symmetry-projected ansatz can account for static correlations in a computationally efficient way. Here we present a variational extension of this methodology applicable to excited states of the same symmetry as the ground state. Benchmark calculations on the C$_2$ dimer with a modest basis set, which allows comparison with full configuration interaction results, indicate that this extension provides a high quality description of the low-lying spectrum for the entire dissociation profile. We apply the same methodology to obtain the full low-lying vertical excitation spectrum of formaldehyde, in good agreement with available theoretical and experimental data, as well as to a challenging model $C_{2v}$ insertion pathway for BeH$_2$. The variational excited state methodology developed in this work has two remarkable traits: it is fully black-box and will be applicable to fairly large systems thanks to its mean-field computational cost

Quantum tomography via equidistant states

We study the possibility of performing quantum state tomography via equidistant states. This class of states allows us to propose a non-symmetric informationally complete POVM based tomographic scheme. The scheme is defined for odd dimensions and involves an inversion which can be analytically carried out by Fourier transform

Herschel observations of the circumstellar environment of the two Herbig Be stars R Mon and PDS27

We report and analyse FIR observations of two Herbig Be stars, R Mon and PDS 27, obtained with Herschel's instruments PACS and SPIRE. We construct SEDs and derive the infrared excess. We extract line fluxes from the PACS and SPIRE spectra and construct rotational diagrams in order to estimate the excitation temperature of the gas. We derive CO, [OI] and [CI] luminosities to determine physical conditions of the gas, as well as the dominant cooling mechanism. We confirm that the Herbig Be stars are surrounded by remnants from their parental clouds, with an IR excess that mainly originates in a disc. In R Mon we detect [OI], [CI], [CII], CO (26 transitions), water and OH, while in PDS 27 we only detect [CI] and CO (8 transitions). We attribute the absence of OH and water in PDS 27 to UV photo-dissociation and photo-evaporation. From the rotational diagrams, we find several components for CO: we derive $T_{rot}$ 949$\pm$90 K, 358$\pm$20 K & 77$\pm$12 K for R Mon, 96$\pm$12 K & 31$\pm$4 K for PDS 27 and 25$\pm$8 K & 27$\pm$6 K for their respective compact neighbours. The forsterite feature at 69$\mu$m was not detected in either of the sources, probably due to the lack of (warm) crystalline dust in a flat disc. We find that cooling by molecules is dominant in the Herbig Be stars, while this is not the case in Herbig Ae stars where cooling by [OI] dominates. Moreover, we show that in the Herbig Be star R Mon, outflow shocks are the dominant gas heating mechanism, while in Herbig Ae stars this is stellar. The outflow of R Mon contributes to the observed line emission by heating the gas, both in the central spaxel/beam covering the disc and the immediate surroundings, as well as in those spaxels/beams covering the parabolic shell around it. PDS 27, a B2 star, has dispersed a large part of its gas content and/or destroyed molecules; this is likely given its intense UV field.Comment: Accepted for publication in Astronomy & Astrophysic