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

Abstract

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.

Stimulated radiative association of sodium and chlorine atoms and their ions in a coupled channel treatment

“…10 While the experimental investigations of radiative association are very difficult, 11 the theoretical studies have been plentiful in the last decades. [12][13][14][15][16][17][18][19][20][21][22][23][24][25] Little is known about the formation of NaCl. 26 In our previous work, making use of the detailed diabatic picture with coupling, we studied the spontaneous radiative association to form NaCl [27][28][29] and also the non-radiative charge transfer, i.e., chemiionisation and mutual neutralisation.…”