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

• Published in: Journal of chemical theory and computation Vol. 10; no. 5; pp. 1872 - 1877
• Main Authors: Galvão, B. R. L, Braga, J. P, Belchior, J. C, Varandas, A. J. C
• Format: Journal Article
• Language: English
• Published: American Chemical Society 13-05-2014
• ISSN: 1549-9618; 1549-9626
• DOI: 10.1021/ct500085q

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