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    Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions

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    Authors
    Szabó, P.
    Gustafsson, M.
    Discipline
    Physical sciences
    Audience
    Scientific
    Date
    2023
    Metadata
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    Description
    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.
    Citation
    Szabó, P.; Gustafsson, M. (2023). Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions. , The Journal of Chemical Physics, Vol. 159, Issue 14, A144112, DOI: 10.1063/5.0170577.
    Identifiers
    uri: https://orfeo.belnet.be/handle/internal/11156
    doi: http://dx.doi.org/10.1063/5.0170577
    url:
    Type
    Article
    Peer-Review
    Yes
    Language
    eng
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