Electronic Quenching in N(2D) + N2 Collisions: A State-Specific Analysis via Surface Hopping Dynamics

• DOI: 10.1021/ct500085q
• Publication Date: 2014-04-07T17:33:10Z
• Authors: B. R. L. Galvão; J. P. Braga; J. C. Belchior; A. J. C. Varandas
• Keywords: Surface hopping; Potential energy surface; Reaction dynamics

The electronic quenching reaction N((2)D) + N2 → N((4)S) is studied using the trajectory surface hopping method and employing two doublet one quartet accurate potential energy surfaces. State-specific properties are analyzed, such as dependence of cross section on initial quantum state reactants, vibrational transfer, rovibrational distribution product molecule in thermalized conditions. It found that rotational reactant effective promoting reaction, whereas excitation tends to reduce probability. For states collision an bath, it products "hotter", both vibration rotation wise.