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Publications (10 of 77) Show all publications
Šimsová née Zámečníková, M., Gustafsson, M., Nyman, G. & Soldán, P. (2024). Stimulated radiative association of sodium and chlorine atoms and their ions in a coupled channel treatment. Physical Chemistry, Chemical Physics - PCCP
Open this publication in new window or tab >>Stimulated radiative association of sodium and chlorine atoms and their ions in a coupled channel treatment
2024 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084Article in journal (Refereed) Accepted
Place, publisher, year, edition, pages
Royal Society of Chemistry, 2024
National Category
Physical Chemistry Atom and Molecular Physics and Optics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-103483 (URN)10.1039/d3cp05602c (DOI)
Funder
The Kempe Foundations, SMK-2045Knut and Alice Wallenberg Foundation, KAW 2020.0081Swedish Research Council, 2020-05293
Available from: 2024-01-05 Created: 2024-01-05 Last updated: 2024-01-05
Gustafsson, M. (2023). Accurately computed H2–He collision-induced absorption coefficients for modeling of planetary atmospheres. In: Castrillo, A.; De Rosa, M.; Gianfran, L. (Ed.), 25th International Conference on Spectral Line Shapes 19/06/2022 - 24/06/2022 Caserta, Italy: . Paper presented at 25th International Conference on Spectral Line Shapes (ICSLS 2022), Caserta, Italy, June 19-24, 2022. Institute of Physics (IOP), Article ID 012019.
Open this publication in new window or tab >>Accurately computed H2–He collision-induced absorption coefficients for modeling of planetary atmospheres
2023 (English)In: 25th International Conference on Spectral Line Shapes 19/06/2022 - 24/06/2022 Caserta, Italy / [ed] Castrillo, A.; De Rosa, M.; Gianfran, L., Institute of Physics (IOP), 2023, article id 012019Conference paper, Published paper (Refereed)
Abstract [en]

Accurate collision-induced absorption profiles for H2–He pairs, in the rototranslational band of H2, are computed accounting for the full anisotropic interaction potential. The calculations are time consuming and complicated compared to those pursued in the isotropic potential approximation. A machine learning approach is implemented in order to produce highly accurate data on a dense frequency grid, by combining data computed in the full calculation with those from the isotropic approximation. Thus an extensive, highly accurate, data base can be obtained for a set of frequencies, temperatures, and ortho-H2/para-H2 fractions, appropriate for use in modeling of planetary atmospheres, in particular of the gas giants.

Place, publisher, year, edition, pages
Institute of Physics (IOP), 2023
Series
Journal of Physics: Conference Series, ISSN 1742-6588, E-ISSN 1742-6596 ; 2439
National Category
Other Physics Topics Computer Sciences
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-95621 (URN)10.1088/1742-6596/2439/1/012019 (DOI)2-s2.0-85148729404 (Scopus ID)
Conference
25th International Conference on Spectral Line Shapes (ICSLS 2022), Caserta, Italy, June 19-24, 2022
Available from: 2023-02-14 Created: 2023-02-14 Last updated: 2023-10-11Bibliographically approved
Szabo, P. & Gustafsson, M. (2023). Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions. Journal of Chemical Physics, 159(14), Article ID 144112.
Open this publication in new window or tab >>Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions
2023 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 159, no 14, article id 144112Article in journal (Refereed) Published
Abstract [en]

We have developed the polyatomic extension of the established [M. Gustafsson, J. Chem. Phys. 138, 074308 (2013)] classical theory of radiative association in the absence of electronic transitions. The cross section and the emission spectrum of the process is calculated by a quasiclassical trajectory method combined with the classical Larmor formula which can provide the radiated power in collisions. We have also proposed a Monte Carlo scheme for efficient computation of ro-vibrationally quantum state resolved cross sections for radiative association. Besides the method development, the global potential energy and dipole surfaces for H + CN collisions have been calculated and fitted to test our polyatomic semiclassical method.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2023
National Category
Physical Chemistry
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-101662 (URN)10.1063/5.0170577 (DOI)
Funder
The Kempe FoundationsKnut and Alice Wallenberg Foundation
Note

Validerad;2023;Nivå 2;2023-10-16 (joosat);

Funder: Belgian Science Policy Office (BELSPO), FED-tWIN REVOCS; European Cooperation in Science and Technology (COST), (No. CA18212 — Molecular Dynamics in the GAS phase (MD-GAS))

Available from: 2023-10-16 Created: 2023-10-16 Last updated: 2023-10-16Bibliographically approved
Gustafsson, M. & El-Kader, M. (2022). Collision-induced absorption in Ar-Xe: a comparative study of empirical and ab initio interaction potentials and electric dipole moments. Journal of Quantitative Spectroscopy and Radiative Transfer, 292, Article ID 108362.
Open this publication in new window or tab >>Collision-induced absorption in Ar-Xe: a comparative study of empirical and ab initio interaction potentials and electric dipole moments
2022 (English)In: Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, E-ISSN 1879-1352, Vol. 292, article id 108362Article in journal (Refereed) Published
Abstract [en]

Empirical Barker-Fisher-Watts and modified Tang-Toennies potential energy curves are obtained through fit to experimental vibrational transition energies for argon–argon, xenon–xenon, and argon–xenon pairs. The potentials are tested against experimental thermophysical and transport properties, and agreement is observed. Also, an interaction-induced electric dipole moment curve for the argon–xenon pair is determined through a fit to experimental spectral moments for collision-induced absorption. The argon–xenon potentials and dipole are tested in a complete quantum dynamical calculation of the collision-induced absorption profiles, which can be compared with a laboratory measurement. This provides further analysis of the accuracy of the empirical argon–xenon data, as calculations of absorption profiles are highly sensitive to the input of molecular data.

Place, publisher, year, edition, pages
Elsevier, 2022
Keywords
Interaction potential, Electric dipole moment, Collision-induced absorption, Noble gas mixture, Van der Waals dimers, transport properties
National Category
Condensed Matter Physics Atom and Molecular Physics and Optics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-92865 (URN)10.1016/j.jqsrt.2022.108362 (DOI)000862275300011 ()2-s2.0-85138036156 (Scopus ID)
Note

Validerad;2022;Nivå 2;2022-09-15 (hanlid)

Available from: 2022-09-08 Created: 2022-09-08 Last updated: 2022-12-05Bibliographically approved
Šimsová-Zámečníková, M., Soldán, P. & Gustafsson, M. (2022). Formation of NaCl by radiative association in interstellar environments. Astronomy and Astrophysics, 664, Article ID A5.
Open this publication in new window or tab >>Formation of NaCl by radiative association in interstellar environments
2022 (English)In: Astronomy and Astrophysics, ISSN 0004-6361, E-ISSN 1432-0746, Vol. 664, article id A5Article in journal (Refereed) Published
Abstract [en]

Context. Radiative association is a possible way of sodium chloride (NaCl) formation in interstellar and related environments. Theoretical studies are essential since laboratory experiments are unavailable and difficult to perform.

Aims. The total rate coefficient was calculated for the formation of NaCl by radiative association at 30–750 K.

Methods. We included two contributing processes for the total rate-coefficient computation. One of them takes the nonadiabatic coupling between the two lowest 1Σ+ states, Χ1Σ+ and Β1Σ+, into account. The other one was calculated conventionally as a single channel and started in the continuum of the A1Π state. The individual rate coefficients were calculated from cross sections obtained up to 0.8 eV, which enabled us to calculate the rate coefficients up to 750 K. The cross section was also calculated for a one-state process within the Χ1 Σ+ state.

Results. The nonadiabatic coupling enhances the formation of NaCl by radiative association by two orders of magnitude at about 30 K and by around one order of magnitude at about 750 K. The single-channel process starting in the continuum of the A1 Π state starts to contribute above around 200 K. The one-state transition model, within the Χ1Σ+ state, is not an adequate approximation for collisions in 1Σ+ symmetry. Instead, these collisions are treated in the diabatic representation in the total rate-coefficient calculation.

Conclusions. The calculated total rate-coefficient function at 30–750 K can improve the astrochemical reaction networks for the CRL 2688, IRC+10216, and Orion SrcI environments, where NaCl was detected before.

Place, publisher, year, edition, pages
EDP Sciences, 2022
Keywords
astrochemistry, circumstellar matter, atomic processes, molecular processes, molecular data
National Category
Physical Chemistry Astronomy, Astrophysics and Cosmology
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-92371 (URN)10.1051/0004-6361/202142965 (DOI)000835436000022 ()2-s2.0-85135621790 (Scopus ID)
Funder
The Royal Swedish Academy of Sciences, AST2020-0010Swedish Research Council, SNIC 2021/5-341
Note

Validerad;2022;Nivå 2;2022-08-05 (hanlid);

Funder: Ministry of Education, Youth and Sports of the Czech Republic (e-INFRA CZ LM2018140)

Available from: 2022-08-05 Created: 2022-08-05 Last updated: 2023-02-28Bibliographically approved
Jones (nee Burdakova), D., Gustafsson, M. & Nyman, G. (2022). Formation of the CH/CD molecules through radiative association of C with H/D. Monthly notices of the Royal Astronomical Society, 517(4), 4892-4901
Open this publication in new window or tab >>Formation of the CH/CD molecules through radiative association of C with H/D
2022 (English)In: Monthly notices of the Royal Astronomical Society, ISSN 0035-8711, E-ISSN 1365-2966, Vol. 517, no 4, p. 4892-4901Article in journal (Refereed) Published
Abstract [en]

Reaction rate constants have been calculated for the formation of CH and CD molecules through radiative association of C and H/D atoms in their ground states. Quantum mechanical and semiclassical/classical methods were used to obtain the reaction cross-sections. Shape resonances and inverse pre-dissociation are accounted for with Breit–Wigner theory. The potential, permanent/transition dipole moment curves and experimental pre-dissociation widths are taken from the literature. The resulting reaction rate constants were fitted to the Kooij formula for use in astrochemical modelling. Our rate constant is 3.5 × 10−17 cm3 s−1 at 100 K and it peaks at 20 K, where it is 8.0 × 10−17 cm3 s−1. These values are larger than what has been obtained in earlier studies but not large enough to account for the interstellar abundance of CH.

Place, publisher, year, edition, pages
Oxford University Press, 2022
Keywords
astrochemistry, molecular processes, radiation mechanisms: general, software: simulations, ISM: abundances
National Category
Physical Chemistry Astronomy, Astrophysics and Cosmology
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-94104 (URN)10.1093/mnras/stac2881 (DOI)000881808900002 ()2-s2.0-85145353954 (Scopus ID)
Funder
Swedish Research Council, 2020-05293Knut and Alice Wallenberg Foundation
Note

Validerad;2022;Nivå 2;2022-11-14 (hanlid)

Available from: 2022-11-14 Created: 2022-11-14 Last updated: 2023-10-11Bibliographically approved
Šimsová née Zámečníková, M., Gustafsson, M. & Soldán, P. (2022). Non-adiabatic dynamics in collisions of sodium and chlorine atoms and their ions. Physical Chemistry, Chemical Physics - PCCP, 24(41), 25250-25257
Open this publication in new window or tab >>Non-adiabatic dynamics in collisions of sodium and chlorine atoms and their ions
2022 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 24, no 41, p. 25250-25257Article in journal (Refereed) Published
Abstract [en]

Collisions of sodium and chlorine atoms and of their ions are studied within the diabatic two-state picture at energies below and above the ionic threshold with focus on the processes of radiative association, chemiionisation, and mutual neutralisation. The radiative-association cross sections as functions of collision energy are calculated up to 4.6 eV in the case of neutral atoms and up to 3.12 eV in the case of ions. The non-radiative charge-exchange cross sections as functions of collision energy are calculated up to 12 eV for chemiionisation and up to 10.52 eV for mutual neutralisation. The corresponding radiative-association rate coefficients are then determined up to 5300 K for the radiative association of neutral atoms and non-radiative charge-exchange and up to 3615 K for the radiative association of ions. Contribution of many Fano–Feshbach-type resonances is included to the rate coefficient of neutral-atom radiative association. The chemiionisation rate coefficients were calculated from 1000 K to 5300 K. The process of mutual neutralisation exhibits the largest cross sections and also the largest rate coefficients with values around 10−9 cm3 s−1 at all calculated temperatures, 120–5300 K.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2022
National Category
Atom and Molecular Physics and Optics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-93782 (URN)10.1039/d2cp03361e (DOI)000866002500001 ()36222237 (PubMedID)2-s2.0-85140833548 (Scopus ID)
Funder
Swedish Research Council, SNIC 2022/5-324Swedish Research Council, SNIC 2021/5-341The Royal Swedish Academy of Sciences, AST2020-0010The Kempe Foundations, SMK-2045
Note

Validerad;2022;Nivå 2;2022-11-01 (johcin)

Available from: 2022-11-01 Created: 2022-11-01 Last updated: 2022-11-15Bibliographically approved
Fakhardji, W., Szabó, P. & Gustafsson, M. (2021). Direct method for MD simulations of collision-induced absorption: application to an Ar–Xe gas mixture. Journal of Quantitative Spectroscopy and Radiative Transfer, 276, Article ID 107926.
Open this publication in new window or tab >>Direct method for MD simulations of collision-induced absorption: application to an Ar–Xe gas mixture
2021 (English)In: Journal of Quantitative Spectroscopy and Radiative Transfer, ISSN 0022-4073, E-ISSN 1879-1352, Vol. 276, article id 107926Article in journal (Refereed) Published
Abstract [en]

With the reformulation of the classical equations of collision-induced absorption, we present a method to perform the direct computation of the spectral density function. This way the absorption coefficient can be computed from classical molecular dynamics (MD) without the computationally demanding evaluation of the dipole autocorrelation function. In addition, we have developed an algorithm to extract the bound-to-bound dimer contribution to the MD simulated absorption. The method has been tested on the Ar–Xe rare gas system. Comparisons with quantum mechanical (QM) and conventional MD methods validate the approach. The obtained MD bound-to-bound spectra generally agree in shape and magnitude with QM results, including features stemming from rotations and vibrations of the Ar–Xe dimer.

Place, publisher, year, edition, pages
Elsevier, 2021
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-87006 (URN)10.1016/j.jqsrt.2021.107926 (DOI)000701663500011 ()2-s2.0-85114987987 (Scopus ID)
Funder
Luleå University of TechnologyThe Kempe FoundationsKnut and Alice Wallenberg Foundation
Note

Validerad;2021;Nivå 2;2021-09-27 (alebob);

Forskningsfinansiär: COST (European Cooperation in Science and Technology)

Available from: 2021-09-08 Created: 2021-09-08 Last updated: 2021-10-07Bibliographically approved
Szabo, P., Góger, S. & Gustafsson, M. (2021). Formation of the BeH+ and BeD+ Molecules in Be+ + H/D Collisions Through Radiative Association. Frontiers in Astronomy and Space Sciences, 8, Article ID 704953.
Open this publication in new window or tab >>Formation of the BeH+ and BeD+ Molecules in Be+ + H/D Collisions Through Radiative Association
2021 (English)In: Frontiers in Astronomy and Space Sciences, E-ISSN 2296-987X, Vol. 8, article id 704953Article in journal (Refereed) Published
Abstract [en]

Cross sections and rate coefficients for the formation of BeH+ and BeD+ molecules in Be+ + H/D collisions through radiative association are calculated using quantum mechanical perturbation theory and Breit-Wigner theory. The local thermodynamic equilibrium limit of the molecule formation is also studied, since the process is also relevant in environments with high-density and/or strong radiation fields. The obtained rate coefficients may facilitate the kinetic modelling of BeH+/BeD+ production in astrochemical environments as well as the corrosion chemistry of thermonuclear fusion reactors.

Place, publisher, year, edition, pages
Frontiers Media S.A., 2021
Keywords
molecule formation, radiative association, cross secitons, rate consant, quantum dynamic
National Category
Atom and Molecular Physics and Optics Astronomy, Astrophysics and Cosmology Fusion, Plasma and Space Physics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-86497 (URN)10.3389/fspas.2021.704953 (DOI)000690896500001 ()2-s2.0-85117829870 (Scopus ID)
Funder
The Kempe FoundationsKnut and Alice Wallenberg FoundationSwedish National Infrastructure for Computing (SNIC)
Note

Validerad;2021;Nivå 2;2021-08-10 (alebob);

Finansiär: COST (European Cooperation in Science and Technology)

Available from: 2021-07-30 Created: 2021-07-30 Last updated: 2021-12-13Bibliographically approved
Zámečníková, M., Gustafsson, M., Nyman, G. & Soldán, P. (2020). Formation of CO+ by radiative association II. Monthly notices of the Royal Astronomical Society, 492(3), 3794-3802
Open this publication in new window or tab >>Formation of CO+ by radiative association II
2020 (English)In: Monthly notices of the Royal Astronomical Society, ISSN 0035-8711, E-ISSN 1365-2966, Vol. 492, no 3, p. 3794-3802Article in journal (Refereed) Published
Abstract [en]

Radiative association of an oxygen atom with a carbon cation is investigated using quantal and semiclassical methods. The total rate coefficient for spontaneous radiative association of O(2s22p4, 3P) with C+(2s22p, 2P) on the doublet manifold is determined from the corresponding cross-sections. The cross-sections for the 12 Σ - → A2 II, 22 Σ - → A2II, and C2 Δ → A2II continuum-bound processes are calculated either semiclassically, in combination with the Breit-Wigner approach, or fully quantum mechanically. In the temperature range 10-10 000 K, our recommended total rate coefficient, obtained from these calculations and the data of Zámecniková et al. (2019), slowly increases from 7.5 × 10-18 cm3s-1 to 2.1 × 10-17 cm3s-1. Corresponding aspects of the CO+ and CO formations in SN 1987A are discussed

Place, publisher, year, edition, pages
Oxford University Press, 2020
Keywords
astrochemistry, molecular processes, radiation mechanisms: general, supernovae: general, ISM: molecules
National Category
Astronomy, Astrophysics and Cosmology Atom and Molecular Physics and Optics Other Physics Topics
Research subject
Applied Physics
Identifiers
urn:nbn:se:ltu:diva-77537 (URN)10.1093/mnras/stz3641 (DOI)000518143200052 ()2-s2.0-85084543967 (Scopus ID)
Note

Validerad;2020;Nivå 2;2020-02-18 (johcin)

Available from: 2020-01-28 Created: 2020-01-28 Last updated: 2020-05-28Bibliographically approved
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ORCID iD: ORCID iD iconorcid.org/0000-0002-7629-0169

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