Collisional (de-)excitation of protonated cyanoacetylene (HC3NH+) by helium at low and moderate temperatures

2021 ◽  
Vol 503 (2) ◽  
pp. 2902-2912
Author(s):  
M Mogren Al Mogren ◽  
D Ben Abdallah ◽  
S Dhaif Allah Al Harbi ◽  
M S Al Salhi ◽  
M Hochlaf

ABSTRACT Protonated cyanoacetylene, HC3NH+, is detected in astrophysical media, where it plays a key role as an intermediate in the chemistries of HCN/HNC and of cyanopolyynes. We first generated a potential energy surface (PES) describing the intermonomer interaction between HC3NH+ and He in Jacobi coordinates using the highly correlated CCSD(T)-F12/aug-cc-pVTZ ab initio methodology. Then, scattering calculations based on an exact close-coupling quantum-scattering technique were done to obtain pure rotational cross-sections for the rotational (de-)excitation of HC3NH+ after collision with He for total energies up to 2500 cm−1. These cross-sections are used to deduce the collision rates in the 5–350 K temperature range for the low-lying rotational levels of HC3NH+ (up to $j\,\, = \,\,15$). In addition, we generated an average PES for the HC3NH+–H2 system. The preliminary results show that the H2($j_{\mathrm{H_2}} = 0$) and He state-to-state de-excitation cross-sections have similar magnitudes, even though the H2 cross-sections are larger by a factor of 2–2.5. This work should help with the accurate derivation of protonated cyanoacetylene abundances in non-local thermodynamical equilibrium astrophysical media. These will put more constraints on the chemical pathways involving the formation and destruction of HC3NH+ while going back to the cyanopolyyne family and more generally those parts of nitrogen-containing molecular chemistry.

Author(s):  
Christian Balança ◽  
Ernesto Quintas-Sánchez ◽  
Richard Dawes ◽  
Fabien Dumouchel ◽  
François Lique ◽  
...  

Abstract Carbon-chain anions were recently detected in the interstellar medium. These very reactive species are used as tracers of the physical and chemical conditions in a variety of astrophysical environments. However, the Local Thermodynamical Equilibrium conditions are generally not fulfilled in these environments. Therefore, collisional as well as radiative rates are needed to accurately model the observed emission lines. We determine in this work the state-to-state rate coefficients of C4H− in collision with both ortho- and para-H2. A new ab initio 4D potential energy surface was computed using explicitly-correlated coupled cluster procedures. This surface was then employed to determine rotational excitation and de-excitation cross sections and rate coefficients for the first 21 rotational levels (up to rotational level j1 = 20) using the close-coupling method, while the coupled-state approximation was used to extend the calculations up to j1 = 30. State-to-state rate coefficients were obtained for the temperature range 2–100 K. The differences between the ortho- and para-H2 rate coefficients are found to be small.


2019 ◽  
Vol 489 (3) ◽  
pp. 4322-4328
Author(s):  
C Gharbi ◽  
Y Ajili ◽  
D Ben Abdallah ◽  
M Mogren Al Mogren ◽  
M Hochlaf

ABSTRACT Cyanides/isocyanides are the most common metal-containing molecules in interstellar medium. In this work, quantum scattering calculations were carried out to determine the rotational (de-)excitation cross-sections of the most stable form of the sodium cyanide molecule, t-NaCN, in collision with the helium atom. Rate coefficients for the first 43 rotational levels (up to ${j_{{K_a}{K_c}}}$ = 63,3) of NaCN were determined for kinetic temperatures ranging from 1 to 30 K. Prior to that, we constructed a new three-dimensional potential energy surface (3D-PES) for the t-NaCN–He interacting system. These electronic structure computations are done at the CCSD(T)-F12/aug-cc-pVTZ level of theory. Computations show the dominance of Δj = ΔKc = −1 transitions, which is related to the dissymmetric shape of the t-NaCN–He 3D-PES. The NaCN–He rate coefficients are of the same order of magnitude (∼10−11 cm3.s−1) as those of other metal CN-containing molecules such as MgCN and AlCN in collision with He. This work is a contribution for understanding and modelling the abundances and chemistry of nitriles in astrophysical media.


2018 ◽  
Vol 611 ◽  
pp. A27 ◽  
Author(s):  
Ya. V. Pavlenko ◽  
J. S. Jenkins ◽  
O. M. Ivanyuk ◽  
H. R. A. Jones ◽  
B. M. Kaminsky ◽  
...  

Context. We report results from lithium abundance determinations using high resolution spectral analysis of the 107 metal-rich stars from the Calan-Hertfordshire Extrasolar Planet Search programme. Aims. We aim to set out to understand the lithium distribution of the population of stars taken from this survey. Methods. The lithium abundance taking account of non-local thermodynamical equilibrium effects was determined from the fits to the Li I 6708 Å resonance doublet profiles in the observed spectra. Results. We find that a) fast rotators tend to have higher lithium abundances; b) log N(Li) is higher in more massive and hot stars; c) log N(Li) is higher in stars of lower log g; d) stars with the metallicities >0.25 dex do not show the lithium lines in their spectra; e) most of our planet hosts rotate slower; and f) a lower limit of lithium isotopic ratio is 7Li/6Li > 10 in the atmospheres of two stars with planets (SWP) and two non-SWP stars. Conclusions. Measurable lithium abundances were found in the atmospheres of 45 stars located at distances of 20−170 pc from the Sun, for the other 62 stars the upper limits of log N(Li) were computed. We found well defined dependences of lithium abundances on Teff, V sin i, and less pronounced for the log g. In case of V sin i we see two sequences of stars: with measurable lithium and with the upper limit of log N(Li). About 10% of our targets are known to host planets. Only two SWP have notable lithium abundances, so we found a lower proportion of stars with detectable Li among known planet hosts than among stars without planets. However, given the small sample size of our planet-host sample, our analysis does not show any statistically significant differences in the lithium abundance between SWP and stars without known planets.


2020 ◽  
Vol 496 (4) ◽  
pp. 5361-5371
Author(s):  
Abdelrazek M K Shaltout ◽  
Ali G A Abdelkawy ◽  
M M Beheary

ABSTRACT Determinations of the solar abundance of praseodymium (Pr) depend critically on the local thermodynamical equilibrium (LTE) and non-local thermodynamical equilibrium (NLTE) techniques beyond the capabilities of a classical one-dimensional model atmosphere. Here, in this analysis, we adopt an atomic model atom of Pr consisting of 105 energy levels and 14 bound–bound transitions of singly ionized praseodymium (Pr ii) and the ground state of the Pr iii continuum limit. We briefly analyse the solar abundance of Pr taking the solar model atmospheres of Holweger & Müller (1974, Solar Physics, 39, 19) with the measured equivalent linewidths and invoking a microturbulent velocity treatment. We succeed in accurately selecting nearby clear sections of the spectrum for 14 spectral lines of Pr ii with the improved atomic data of high-quality oscillator strengths available from the laboratory measurements of several possible sources as well as accurate damping constants successfully determined from the literature. We find a Pr abundance revised to be downwards log ϵPr(NLTE) = 0.75 ± 0.09, which is in good agreement with the meteoritic value (log ϵPr = 0.76 ± 0.03). A comparison of the NLTE abundance corrections with the standard LTE analysis, log ϵPr(LTE) = 0.74 ± 0.08, reveals a positive correction of  +0.01 dex, estimated from the selected solar Pr ii lines. The Pr abundance value is clearly superior following the classical one-dimensional model atmospheres of Holweger & Müller, the absolute scales of gf-values, the microturbulent velocity and the adopted equivalent linewidths.


2020 ◽  
Vol 497 (4) ◽  
pp. 4276-4281 ◽  
Author(s):  
Otoniel Denis-Alpizar ◽  
Thierry Stoecklin ◽  
Anne Dutrey ◽  
Stéphane Guilloteau

ABSTRACT The HCO+ and DCO+ molecules are commonly used as tracers in the interstellar medium. Therefore, accurate rotational rate coefficients of these systems with He and H2 are crucial in non-local thermal equilibrium models. We determine in this work the rotational de-excitation rate coefficients of HCO+ in collision with both para- and ortho-H2, and also analyse the isotopic effects by studying the case of DCO+. A new four-dimensional potential energy surface from ab initio calculations was developed for the HCO+–H2 system, and adapted to the DCO+–H2 case. These surfaces are then employed in close-coupling calculations to determine the rotational de-excitation cross-sections and rate coefficients for the lower rotational states of HCO+ and DCO+. The new rate coefficients for HCO+ + para-H2 were compared with the available data, and a set of rate coefficients for HCO+ + ortho-H2 is also reported. The difference between the collision rates with ortho- and para-H2 is found to be small. These calculations confirm that the use of the rate coefficients for HCO+ + para-H2 for estimating those for HCO+ + ortho-H2 as well as for DCO+ + para-H2 is a good approximation.


1998 ◽  
Vol 5 (5) ◽  
pp. 1919-1926 ◽  
Author(s):  
M. Klapisch ◽  
A. Bar-Shalom ◽  
J. Oreg ◽  
D. Colombant

2011 ◽  
Vol 89 (4) ◽  
pp. 457-463
Author(s):  
Juan A. Santana ◽  
Yasuyuki Ishikawa

Electron-impact excitation cross sections of the electric dipole-allowed 3s2 1S0–3s3p [Formula: see text] transition in Mg-like argon (Ar6+) are calculated using the configuration-interaction and effective many-body Hamiltonian R-matrix close-coupling methods. The near-threshold electron-impact excitation cross sections computed with the effective many-body Hamiltonian R-matrix close-coupling method are in good agreement with the benchmark experimental results.


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