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.
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))