H-N2 inelastic collision dynamics on new potential energy surface

A quantum mechanical investigation of the inelastic collision of 14N2(ν = 1, j) with H atoms is presented. Ab initio potential energy calculations are carried out at MRCI level and a new global 3D potential energy surface describing the unimolecular dissociation of H-N2 is obtained by fitting ab initio points within the Reproducing Kernel Hilbert Space (RKHS) method. This surface describes both the well associated with the H-N2 unstable molecule and the shallow well associated with the Van der Waals complex as well as the long range part of the surface. Close Coupling scattering calculations are performed at collision energy ranging from 10−6 to 10,000 cm−1. In the cold and ultra cold regime the vibrational and rotational deactivation cross section of N2 in collision with H is considered and compared with the previously studied He-N2 inelastic collision. At higher energy the resonances associated with the vibrational level of the H-N2 complex are calculated and their width used to give estimate of the corresponding lifetimes.