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
2023Metadata
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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
url:
Type
Article
Peer-Review
Yes
Language
eng