A low-energy quasiclassical trajectory study of N++H2 and N++D2. Dynamics, cross sections, and rate constants

A quasiclassical trajectory study investigating the N++H2(D2)→NH+(ND+)+H(D) reactions has been performed. Two potential-energy surfaces differing only in their thermicities were employed. Both surfaces are based on the recent ab initio calculations for the N+(3P)+H2(1Σ+g)→NH+ (2Π)+H(2S) reaction by Wilhelmsson et al. Dynamics, forward–backward scattering, product energies, and trajectory lifetimes are discussed. Reaction cross sections and thermal rate constants are presented and compared with experimental results. In general, the agreement with experimental data is good. The thermicity of the reaction can, however, not be established by the trajectory calculations.