Quantum and Classical Dynamics of the N(²D) + N₂ Reaction on Its Ground Doublet State N₃(1²A″) Potential Energy Surface

Quantum and semiclassical studies of nonadiabatic electronic transitions between N(4S) and N(2D) by collisions with N2

“…22–28 The availability of these PESs have enabled quantum and classical studies of the adiabatic reactive and elastic scattering between N and N 2 . 23,27,29–34…”

“…[22][23][24][25][26][27][28] The availability of these PESs have enabled quantum and classical studies of the adiabatic reactive and elastic scattering between N and N 2 . 23,27,[29][30][31][32][33][34] The N( 2 D) + N 2 asymptote correlates with five doublet states, while the N( 4 S) + N 2 asymptote correlates with one quartet state. The quenching and excitation processes are intrinsically non-Born-Oppenheimer, as the transitions are induced by spinorbit coupling between the doublet and quartet spin manifolds.…”

Formation Mechanisms of Electronically Excited Nitrogen Molecules from N + N2 and N + N + N Collisions Revealed by Full-Dimensional Potential Energy Surfaces

“…In 2003, Wang et al . − reported the PES for the 1 4 A ″ state using the CCSD­(T)/AVTZ method, showing significant differences from the LEPS PES and exhibiting a double potential well in its bent structure. Subsequently, the PESs containing the first three 2 A ″ states correlated with the N 2 ( X ) + N­( 2 D ) and N 2 ( X ) + N­( 2 P ) asymptotes and the lowest 4 A ″ states were calculated at the MRCI/AVTZ level. − Based on these PESs, the quantum ,,− and classical − dynamics of the reaction between N­( 2 D )/N­( 4 S ) and N 2 ( X ) had been investigated. The N 2 ( X ) + N­( 4 S ) collision not only leads to atomic exchange reactions but also induces dissociation reactions.…”