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Szabo, P. & Gustafsson, M. (2019). Formation of the NH molecule and its isotopologues through radiative association. Monthly notices of the Royal Astronomical Society, 483(3), 3574-3578
Open this publication in new window or tab >>Formation of the NH molecule and its isotopologues through radiative association
2019 (English)In: Monthly notices of the Royal Astronomical Society, ISSN 0035-8711, E-ISSN 1365-2966, Vol. 483, no 3, p. 3574-3578Article in journal (Refereed) Published
Abstract [en]

The rate coefficients and the cross-sections for the formation of imidogen (NH) molecule (and its isotopologues: 15NH and ND) through radiative association are determined by employing quantum mechanical perturbation theory, classical Larmor formula, and Breit–Wigner theory. We suggest the radiative association process as possible route for NH production in diffuse interstellar clouds.

Place, publisher, year, edition, pages
Oxford Journals, 2019
Keywords
molecular processes, scattering, ISM: atoms, ISM: clouds, ISM: molecules
National Category
Atom and Molecular Physics and Optics Composite Science and Engineering Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-73251 (URN)10.1093/mnras/sty3246 (DOI)000462280000046 ()
Funder
The Kempe FoundationsKnut and Alice Wallenberg Foundation
Note

Validerad;2019;Nivå 2;2019-04-10 (oliekm)

Available from: 2019-03-19 Created: 2019-03-19 Last updated: 2019-04-10Bibliographically approved
Karman, T., Gordon, I., van der Avoird, A., Baranov, Y., Boulet, C., Drouin, B., . . . van der Zande, W. (2019). Update of the HITRAN collision-induced absorption section. Icarus (New York, N.Y. 1962), 328, 160-175
Open this publication in new window or tab >>Update of the HITRAN collision-induced absorption section
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2019 (English)In: Icarus (New York, N.Y. 1962), ISSN 0019-1035, E-ISSN 1090-2643, Vol. 328, p. 160-175Article in journal (Refereed) Published
Abstract [en]

Correct parameterization of the Collision-induced Absorption (CIA) phenomena is essential for accurate modeling of planetary atmospheres. The HITRAN spectroscopic database provides these parameters in a dedicated section. Here, we significantly revise and extend the HITRAN CIA data with respect to the original effort described in Richard et al. [JQSRT 113, 1276 (2012)]. The extension concerns new collisional pairs as well as wider spectral and temperature ranges for the existing pairs. The database now contains CIA for N2N2, N2H2, N2-CH4, N2H2O, N2O2, O2O2, O2-CO2, CO2-CO2, H2H2, H2He, H2-CH4, H2H, HHe, CH4-CH4, CH4-CO2, CH4He, and CH4Ar collision pairs. The sources of data as well as their validation and selection are discussed. A wish list to eliminate remaining deficiencies or lack of data from the astrophysics perspective is also presented.

Place, publisher, year, edition, pages
Elsevier, 2019
National Category
Atom and Molecular Physics and Optics Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-73252 (URN)10.1016/j.icarus.2019.02.034 (DOI)2-s2.0-85063527773 (Scopus ID)
Funder
Knut and Alice Wallenberg Foundation
Note

Validerad;2019;Nivå 2;2019-04-08 (svasva)

Available from: 2019-03-19 Created: 2019-03-19 Last updated: 2019-04-08Bibliographically approved
El-Kader, M., Godet, J.-L., Gustafsson, M. & Maroulis, G. (2018). Multi-property isotropic intermolecular potentials and predicted spectral lineshapes of collision-induced absorption (CIA), collision-induced light scattering (CILS) and collision-induced hyper-Rayleigh scattering (CIHR) for H2Ne, −Kr and −Xe. Journal of Quantitative Spectroscopy and Radiative Transfer, 209, 232-242
Open this publication in new window or tab >>Multi-property isotropic intermolecular potentials and predicted spectral lineshapes of collision-induced absorption (CIA), collision-induced light scattering (CILS) and collision-induced hyper-Rayleigh scattering (CIHR) for H2Ne, −Kr and −Xe
2018 (English)In: Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, E-ISSN 1879-1352, Vol. 209, p. 232-242Article in journal (Refereed) Published
Abstract [en]

Quantum mechanical lineshapes of collision-induced absorption (CIA), collision-induced light scattering (CILS) and collision-induced hyper-Rayleigh scattering (CIHR) at room temperature (295 K) are computed for gaseous mixtures of molecular hydrogen with neon, krypton and xenon. The induced spectra are detected using theoretical values for induced dipole moment, pair-polarizability trace and anisotropy, hyper-polarizability and updated intermolecular potentials. Good agreement is observed for all spectra when the literature and the present potentials which are constructed from the transport and thermo-physical properties are used.

Place, publisher, year, edition, pages
Elsevier, 2018
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-67823 (URN)10.1016/j.jqsrt.2018.01.035 (DOI)000428834000020 ()2-s2.0-85056241181 (Scopus ID)
Note

Validerad;2018;Nivå 2;2018-03-02 (andbra)

Available from: 2018-03-02 Created: 2018-03-02 Last updated: 2018-12-03Bibliographically approved
Hartmann, J.-M., Tran, H., Armante, R., Boulet, C., Campargue, A., Forget, F., . . . Toon, G. C. (2018). Recent advances in collisional effects on spectra of molecular gases and their practical consequences. Journal of Quantitative Spectroscopy and Radiative Transfer, 213, 178-227
Open this publication in new window or tab >>Recent advances in collisional effects on spectra of molecular gases and their practical consequences
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2018 (English)In: Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, E-ISSN 1879-1352, Vol. 213, p. 178-227Article in journal (Refereed) Published
Abstract [en]

We review progress, since publication of the book "Collisional effects on molecular spectra: Laboratory experiments and models, consequences for applications" (Elsevier, Amsterdam, 2008), on measuring, modeling and predicting the influence of pressure (ie of intermolecular collisions) on the spectra of gas molecules. We first introduce recently developed experimental techniques of high accuracy and sensitivity. We then complement the above mentioned book by presenting the theoretical approaches, results and data proposed (mostly) in the last decade on the topics of isolated line shapes, line-broadening and -shifting, line-mixing, the far wings and associated continua, and collision-induced absorption. Examples of recently demonstrated consequences of the progress in the description of spectral shapes for some practical applications (metrology, probing of gas media, climate predictions) are then given. Remaining issues and directions for future research are finally discussed.

Place, publisher, year, edition, pages
Elsevier, 2018
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-68058 (URN)10.1016/j.jqsrt.2018.03.016 (DOI)000434001400019 ()
Note

Validerad;2018;Nivå 2;2018-05-17 (andbra)

Available from: 2018-03-26 Created: 2018-03-26 Last updated: 2018-06-21Bibliographically approved
Szabo, P. & Gustafsson, M. (2017). A surface-hopping method for semiclassical calculations of cross sectionsfor radiative association with electronic transitions. Journal of Chemical Physics, 147, Article ID 094308.
Open this publication in new window or tab >>A surface-hopping method for semiclassical calculations of cross sectionsfor radiative association with electronic transitions
2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, article id 094308Article in journal (Refereed) Published
Abstract [en]

A semiclassical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions. It can be proven that this method is an extension of the established semiclassical formula used in the characterization of diatomic molecule-formation. Our method is tested for diatomic molecules. It gives the same cross sections as the former semiclassical formula but, contrary to the former method, it allows us to follow the fate of the trajectories after the emission of a photon. This means that we can characterize the rovibrational states of the stabilized molecules. Using semiclassical quantization, we can obtain quantum state-resolved cross sections or emission spectra for the radiative association process. The calculated semiclassical state-resolved spectra show general agreement with the result of quantum mechanical perturbation theory. Furthermore, our surface-hopping model is not only applicable for the description of radiative association but it can be used for semiclassical characterization of any molecular process where spontaneous emission occurs

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2017
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-65537 (URN)10.1063/1.5000573 (DOI)000409946200022 ()28886643 (PubMedID)2-s2.0-85029324034 (Scopus ID)
Note

Validerad;2017;Nivå 2;2017-09-08 (andbra)

Available from: 2017-09-08 Created: 2017-09-08 Last updated: 2018-07-10Bibliographically approved
Gustafsson, M. (2017). Hydrogen dimer features in low temperature collision-induced spectra. Paper presented at XXIII International Conference on Spectral Line Shapes, Toruń, Poland, 19-24 June 2016. Journal of Physics, Conference Series, 810(1), Article ID 012017.
Open this publication in new window or tab >>Hydrogen dimer features in low temperature collision-induced spectra
2017 (English)In: Journal of Physics, Conference Series, ISSN 1742-6588, E-ISSN 1742-6596, Vol. 810, no 1, article id 012017Article in journal (Refereed) Published
Abstract [en]

The absorption of radiation in pure hydrogen (H2) gas around the S(0) and S(1) rotational transitions is computed at 20 K and compared with laboratory data. All transitions involving free state are included in the calculations of the absolute absorption. These calculations are done with an isotropic approximation for the H2–H2 pair potential. Agreement with the experiment is observed around the S(0) transition, while the computational approach appears to be slightly worse around the S(1) transition. The positions for bound-to-bound transitions are computed including the full anisotropic pair potential. The anisotropy seems to be crucial to achieve agreement with the measured bound-to-bound transition frequencies. However, those transitions contribute little to the total absorption. The present computed absolute absorptions will provide improved input for radiative transfer models of planetary atmospheres.

Place, publisher, year, edition, pages
Institute of Physics (IOP), 2017
National Category
Atom and Molecular Physics and Optics Astronomy, Astrophysics and Cosmology Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-62853 (URN)10.1088/1742-6596/810/1/012017 (DOI)000439640200017 ()2-s2.0-85017205169 (Scopus ID)
Conference
XXIII International Conference on Spectral Line Shapes, Toruń, Poland, 19-24 June 2016
Note

Konferensartikel i tidskrift; 2017-04-11 (andbra)

Available from: 2017-04-03 Created: 2017-04-03 Last updated: 2018-12-14Bibliographically approved
Fakhardji, W. & Gustafsson, M. (2017). Molecular dynamics simulations of collision-induced absorption: Implementation in LAMMPS. Paper presented at 23rd International Conference on Spectral Line Shapes, Toruń, Poland, 19-24 June 2016. Journal of Physics, Conference Series, 810(1), Article ID 012031.
Open this publication in new window or tab >>Molecular dynamics simulations of collision-induced absorption: Implementation in LAMMPS
2017 (English)In: Journal of Physics, Conference Series, ISSN 1742-6588, E-ISSN 1742-6596, Vol. 810, no 1, article id 012031Article in journal (Refereed) Published
Abstract [en]

We pursue simulations of collision-induced absorption in a mixture of argon and xenon gas at room temperature by means of classical molecular dynamics. The established theoretical approach (Hartmann et al. 2011 J. Chem. Phys. 134 094316) is implemented with the molecular dynamics package LAMMPS. The bound state features in the absorption spectrum are well reproduced with the molecular dynamics simulation in comparison with a laboratory measurement. The magnitude of the computed absorption, however, is underestimated in a large part of the spectrum. We suggest some aspects of the simulation that could be improved

Place, publisher, year, edition, pages
Institute of Physics (IOP), 2017
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-62828 (URN)10.1088/1742-6596/810/1/012031 (DOI)000439640200031 ()2-s2.0-85017202239 (Scopus ID)
Conference
23rd International Conference on Spectral Line Shapes, Toruń, Poland, 19-24 June 2016
Note

Konferensartikel i tidskrift; 2017-03-31 (andbra)

Available from: 2017-03-31 Created: 2017-03-31 Last updated: 2018-08-09Bibliographically approved
Kanagarajan, K., Nyman, G. & Gustafsson, M. (2017). The rate constant for formation of HCl through radiative association. Monthly notices of the Royal Astronomical Society, 470(3), 3068-3070
Open this publication in new window or tab >>The rate constant for formation of HCl through radiative association
2017 (English)In: Monthly notices of the Royal Astronomical Society, ISSN 0035-8711, E-ISSN 1365-2966, Vol. 470, no 3, p. 3068-3070Article in journal (Refereed) Published
Abstract [en]

Formation of HCl in its electronic ground state through radiative association is studied. We ignore spin-orbit couplings and then the formation can happen through two dipole-allowed reactions, one involving an electronic transition and one where the H and Cl atoms approach and remain in the ground electronic molecular state. The radiative association rate constant is computed, through a combination of classical and quantum methods, for use in modelling of interstellar chemistry

Place, publisher, year, edition, pages
John Wiley & Sons, 2017
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-65184 (URN)10.1093/mnras/stx1444 (DOI)000406844800040 ()2-s2.0-85052522347 (Scopus ID)
Note

Validerad; 2017; Nivå 2; 2017-08-18 (andbra)

Available from: 2017-08-18 Created: 2017-08-18 Last updated: 2018-09-07Bibliographically approved
Glaz, W., Bancewicz, T., Godet, J. L., Gustafsson, M., Haskopoulos, A. & Maroulis, G. (2016). Effects of anisotropic interaction-induced properties of hydrogen-rare gas compounds on rototranslational Raman scattering spectra: Comprehensive theoretical and numerical analysis (ed.). Journal of Chemical Physics, 145(3), Article ID 34303.
Open this publication in new window or tab >>Effects of anisotropic interaction-induced properties of hydrogen-rare gas compounds on rototranslational Raman scattering spectra: Comprehensive theoretical and numerical analysis
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2016 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 145, no 3, article id 34303Article in journal (Refereed) Published
Abstract [en]

A comprehensive study is presented of many aspects of the depolarized anisotropic collision induced (CI) component of light scattered by weakly bound compounds composed of a dihydrogen molecule and a rare gas (Rg) atom, H2-Rg. The work continues a series of earlier projects marking the revival of interest in linear light scattering following the development of new highly advanced tools of quantum chemistry and other theoretical, computational, and experimental means of spectral analyses. Sophisticated ab initio computing procedures are applied in order to obtain the anisotropic polarizability component's dependence on the H2-Rg geometry. These data are then used to evaluate the CI spectral lines for all types of Rg atoms ranging from He to Xe (Rn excluded). Evolution of the properties of CI spectra with growing polarizability/masses of the complexes studied is observed. Special attention is given to the heaviest, Kr and Xe based, scatterers. The influence of specific factors shaping the spectral lines (e.g., bound and metastable contribution, potential anisotropy) is discussed. Also the share of pressure broadened allowed rotational transitions in the overall spectral profile is taken into account and the extent to which it is separable from the pure CI contribution is discussed. We finish with a brief comparison between the obtained results and available experimental data

National Category
Other Physics Topics
Research subject
Tillämpad fysik
Identifiers
urn:nbn:se:ltu:diva-4882 (URN)10.1063/1.4958339 (DOI)000381384300022 ()27448883 (PubMedID)2-s2.0-84978933074 (Scopus ID)2e2ec6df-75fb-46d1-868e-65cd1710eecb (Local ID)2e2ec6df-75fb-46d1-868e-65cd1710eecb (Archive number)2e2ec6df-75fb-46d1-868e-65cd1710eecb (OAI)
Note

Validerad; 2016; Nivå 2; 20160816 (andbra)

Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved
Öström, J., Bezrukov, D. S., Nyman, G. & Gustafsson, M. (2016). Reaction rate constant for radiative association of CF+ (ed.). Journal of Chemical Physics, 144(4), Article ID 44302.
Open this publication in new window or tab >>Reaction rate constant for radiative association of CF+
2016 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 144, no 4, article id 44302Article in journal (Refereed) Published
Abstract [en]

Reaction rate constants and cross sections are computed for the radiative association of carbon cations (C+) and fluorine atoms (F) in their ground states. We consider reactions through the electronic transition 11Π → X1Σ+ and rovibrational transitions on the X1Σ+ and a3Π potentials. Semiclassical and classical methods are used for the direct contribution and Breit–Wigner theory for the resonance contribution. Quantum mechanical perturbation theory is used for comparison. A modified formulation of the classical method applicable to permanent dipoles of unequally charged reactants is implemented. The total rate constant is fitted to the Arrhenius–Kooij formula in five temperature intervals with a relative difference of <3%. The fit parameters will be added to the online database KIDA. For a temperature of 10–250 K, the rate constant is about 10−21 cm3 s−1, rising toward 10−16 cm3 s−1 for a temperature of 30 000 K.

National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-13524 (URN)10.1063/1.4940216 (DOI)000369893100020 ()26827212 (PubMedID)2-s2.0-84956996176 (Scopus ID)cbee99a3-935d-4019-b567-df95b3042c7c (Local ID)cbee99a3-935d-4019-b567-df95b3042c7c (Archive number)cbee99a3-935d-4019-b567-df95b3042c7c (OAI)
Note

Validerad; 2016; Nivå 2; 20160126 (maggus)

Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0002-7629-0169

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