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Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium; Royal Belgian Institute for Space Aeronomy (BIRA-IASB), Avenue Circulaire 3, 1180 Brussels, Belgium.ORCID iD: 0000-0002-0271-4846
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-7629-0169
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. Vol. 159, no 14, article id 144112
National Category
Physical Chemistry
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-101662DOI: 10.1063/5.0170577OAI: oai:DiVA.org:ltu-101662DiVA, id: diva2:1805100
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

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Szabo, PeterGustafsson, Magnus

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