Quasiclassical dynamics of proton scattering by N <inf>2</inf>( ¹∑ ⁺<inf>g</inf>) on an improved ab initio potential energy surface

Abstract

An improved analytical representation of the ground electronic potential energy surface (PES) of the (H +, N 2) system is generated using the ab initio data reported in our earlier work. The new analytical PES function describes adequately the global behavior and in particular the angular dependence of the interaction as well as the long-range part so that it is amenable to scattering studies. We investigate the elastic and inelastic H +-N 2 scattering dynamics on this PES by the quasiclassical trajectory method for center-of-mass collision energies in the range 29-144 eV. The trajectory results thus obtained are compared with the available experimental findings and with recent quantum-mechanical (vibrational close-coupling rotational infinite-order sudden) results. Despite some differences, the experimental data are well reproduced by the present calculations. © 2001 Elsevier Science B.V.