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

dc.contributor.author	Szabó, P.
dc.contributor.author	Gustafsson, M.
dc.date	2023
dc.date.accessioned	2023-10-16T08:48:35Z
dc.date.available	2023-10-16T08:48:35Z
dc.identifier.uri	https://orfeo.belnet.be/handle/internal/11156
dc.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.
dc.language	eng
dc.title	Polyatomic radiative association by quasiclassical trajectory calculations: Formation of HCN and HNC molecules in H + CN collisions
dc.type	Article
dc.subject.frascati	Physical sciences
dc.audience	Scientific
dc.source.title	The Journal of Chemical Physics
dc.source.volume	159
dc.source.issue	14
dc.source.page	A144112
Orfeo.peerreviewed	Yes
dc.identifier.doi	10.1063/5.0170577
dc.identifier.url