Nonadiabatic dynamics of O(1D) + N2(X1Σg+) → O(3P) + N2(X1Σg+) on three coupled potential surfaces: Symmetry, Coriolis, spin-orbit, and Renner-Teller effects

We present the spin-orbit (SO) and Renner-Teller (RT) quantum dynamics of the spin-forbidden quenching O(D-1) + N-2(X-1 Sigma(+)(g)) -> O(P-3) + N-2(X-1 Sigma(+)(g)) on the N2O (X) over tilde (1)A', (a) over tilde (3)A '', and (b) over bar (3)A' coupled PESs. We use the permutation-inversion symmetry, propagate coupled-channel (CC) real wavepackets, and compute initial-state-resolved probabilities and cross sections sigma(j0) for the ground vibrational and the first two rotational states of N-2, j(0) = 0 and 1. Labeling symmetry angular states by j and K, we report selection rules for j and for the minimum K value associated with any electronic state, showing that (a) over tilde (3)A '' is uncoupled in the centrifugal-sudden (CS) approximation at j(0) = 0. The dynamics is resonance-dominated, the probabilities are larger at low K, sigma(j0) decrease with the collision energy and increase with j(0), and the CS sigma(0) is lower than the CC one. The nonadiabatic interactions play different roles on the quenching dynamics, because the (X) over tilde (1)A' - (b) over tilde (3)A' SO effects are those most important while the (a) over tilde (3)A '' - (b) over tilde (3)A' RT ones are negligible. (C) 2012 American Institute of Physics. [doi:10.1063/1.3682467]