Surface hopping trajectory calculations for electronic rotational and vibrational inelastic collisions for the Na-N 2 system

Abstract

The processes Na( 2P) + N 2[ 2Σ( v, j)] ▪ Na( 2S) + N 2[ 2Σ( v′, j′)] have been investigated by classical trajectory calculations on the three lowest potential surfaces of the system Na-N 2. The transition probabilities at the real and avoided crossings were determined according to the linear model. The coupling matrix elements for rotation of the quasimolecule NaN 2 were calculated with the aid of the Hellmann-Feynman theorem and those for the relative movement of the three atoms were extracted from the splitting of the adiabatic potential surfaces according to the Landau-Zener model. The total and differential cross sections for the quenching, the excitation and the elastic processes are in good agreement with experiment. The detailed theoretical results give a better understanding of the mechanism of the processes.