A trajectory surface hopping study of N2(A3Σu+) quenching by H atoms

Quasiclassical trajectories have been run for N-2(A(3)Sigma(+)(u)) + H(S-2) collisions allowing for electronic transitions through surface hopping. An accurate multi-sheeted representation of the HN2 potential energy surface has been employed. For the rate constant at room temperature, we obtain (9.85 +/- 0.16) x 10(-10) cm(3 )s(-1), a value fivefold larger than the recommended experimental one. Unprecedently, we investigate the temperature dependence of the rate constant, and obtained an essentially flat Arrehenius plot. We estimate that the NH yield is at least one order of magnitude lower than the experimental upper limit.