Collisional excitation of C+(2P) spin-orbit levels by molecular hydrogen revisited

2020 ◽  
Vol 501 (1) ◽  
pp. L38-L42
Author(s):  
Jacek Kłos ◽  
Paul J Dagdigian ◽  
François Lique

ABSTRACT Relaxation of the spin-orbit excited C+(2P3/2) ion by collisions with H2 is an important process in the interstellar medium. Previous calculations of rate coefficients for this process employed potential energies computed for only collinear and perpendicular approach of H2 to the ion. To capture the full angular dependence of the C+–H2 interaction, the angular variation of the potential has been obtained by quantum chemical calculations in this work. These data were used to compute rate coefficients for the de-excitation of the C+(2P3/2) level in collisions with H2 in its j = 0, 1, and 2 rotational levels. With the assumption that the para-H2 rotational levels are in Local Thermodynamic Equilibrium (LTE), rate coefficients were then calculated for de-excitation by para- and ortho-H2 for temperature ranging from 5 to 500 K. The rate coefficient for de-excitation by para-H2 is ca. 10 per cent higher at temperatures near 100 K but 10 per cent lower at temperatures greater than 300 K than the previous best calculation. By contrast, the de-excitation rate coefficient for ortho-H2 is 15 per cent higher at low temperatures but approximately equal as compared with the previous best calculation. The impact of these new rate coefficients is briefly tested in radiative transfer calculations.

Atoms ◽  
2020 ◽  
Vol 8 (4) ◽  
pp. 69 ◽  
Author(s):  
Yaye-Awa Ba ◽  
Marie-Lise Dubernet ◽  
Nicolas Moreau ◽  
Carlo Maria Zwölf

The BASECOL database has been created and scientifically enriched since 2004. It contains collisional excitation rate coefficients of molecules for application to the interstellar medium and to cometary atmospheres. Recently, major technical updates have been performed in order to be compliant with international standards for management of data and in order to provide a more friendly environment to query and to present the data. The current paper aims at presenting the key features of the technical updates and to underline the compatibility of BASECOL database with the Virtual Atomic and Molecular Data Center. This latter aims to interconnect atomic and molecular databases, thus providing a single location where users can access atomic and molecular data.


2019 ◽  
Author(s):  
Damien Amedro ◽  
Matias Berasategui ◽  
Arne J. C. Bunkan ◽  
Andrea Pozzer ◽  
Jos Lelieveld ◽  
...  

Abstract. The effect of water vapour on the rate coefficient for the atmospherically important, termolecular reaction between OH and NO2 was determined in He-H2O (277, 291 and 332 K) and N2-H2O bath gases (292 K). Combining pulsed laser photolytic generation of OH and its detection by laser induced fluorescence (PLP-LIF) with in-situ, optical measurement of both NO2 and H2O we were able to show that (in contrast to previous investigations) the presence of H2O increases the rate coefficient significantly. We derive a rate coefficient for H2O bath gas at the low-pressure limit, (k0H2O) of 15.9 × 10−30 cm6  molecue−2 s−1. This indicates that H2O is a more efficient collisional quencher (by a factor of ~ 6) of the initially formed HO-NO2 association complex than N2 and a factor ~ 8 more efficient than O2. Ignoring the effect of water-vapour will lead to an underestimation of the rate coefficient by up to 15 % e.g. in the tropical boundary layer. Combining the new experimental results from this study with those from the companion paper in which we report rate coefficients obtained in N2 and O2 bath gases (Amedro et al., 2019) we derive a new parameterisation for atmospheric modelling of the OH + NO2 reaction and use this in a chemical transport model (EMAC) to examine the impact of the new data on the global distribution of NO2, HNO3 and OH. Use of the new parameters (rather than those given in the IUPAC and NASA evaluations) result in significant changes in the HNO3 / NO2 ratio and NOx concentrations, the sign of which depends on which evaluation is used as reference. The model predicts the presence of HOONO (formed along with HNO3 in the title reaction) in concentrations similar to those of HO2NO2 at the tropical tropopause.


1984 ◽  
Vol 29 (3) ◽  
pp. 1558-1560 ◽  
Author(s):  
Jieh-Shan Wang ◽  
Raju U. Datla ◽  
Hans R. Griem

2020 ◽  
Vol 20 (5) ◽  
pp. 3091-3105
Author(s):  
Damien Amedro ◽  
Matias Berasategui ◽  
Arne J. C. Bunkan ◽  
Andrea Pozzer ◽  
Jos Lelieveld ◽  
...  

Abstract. The effect of water vapour on the rate coefficient for the atmospherically important, termolecular reaction between OH and NO2 was determined in He–H2O (277, 291, and 332 K) and N2–H2O bath gases (292 K). Combining pulsed-laser photolytic generation of OH and its detection by laser-induced fluorescence (PLP-LIF) with in situ, optical measurement of both NO2 and H2O, we were able to show that (in contrast to previous investigations) the presence of H2O increases the rate coefficient significantly. We derive a rate coefficient for H2O bath gas at the low-pressure limit (k0H2O) of 15.9×10-30 cm6 molecule−2 s−1. This indicates that H2O is a more efficient collisional quencher (by a factor of ≈6) of the initially formed HO–NO2 association complex than N2, and it is a factor of ≈8 more efficient than O2. Ignoring the effect of water vapour will lead to an underestimation of the rate coefficient by up to 15 %, e.g. in the tropical boundary layer. Combining the new experimental results from this study with those from our previous paper in which we report rate coefficients obtained in N2 and O2 bath gases (Amedro et al., 2019), we derive a new parameterization for atmospheric modelling of the OH + NO2 reaction and use this in a chemical transport model (EMAC) to examine the impact of the new data on the global distribution of NO2, HNO3, and OH. Use of the new parameters (rather than those given in the IUPAC and NASA evaluations) results in significant changes in the HNO3∕NO2 ratio and NOx concentrations (the sign of which depends on which evaluation is used as reference). The model predicts the presence of HOONO (formed along with HNO3 in the title reaction) in concentrations similar to those of HO2NO2 at the tropical tropopause.


1967 ◽  
Vol 160 (1) ◽  
pp. 194-201 ◽  
Author(s):  
R. C. Elton ◽  
W. W. Köppendörfer

1984 ◽  
Vol 279 ◽  
pp. 460 ◽  
Author(s):  
J.-S. Wang ◽  
A. Marotta ◽  
R. U. Datla

1983 ◽  
Vol 28 (1) ◽  
pp. 25-44 ◽  
Author(s):  
Deirdre M Cochrane ◽  
R W P McWhirter

2005 ◽  
Vol 363 (4) ◽  
pp. 1083-1091 ◽  
Author(s):  
F. Daniel ◽  
M.-L. Dubernet ◽  
M. Meuwly ◽  
J. Cernicharo ◽  
L. Pagani

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