Quasiclassical trajectory study of the atmospheric reaction N((2)D) + NO(X (2)Π) → O((1)D) + N(2)(X (1)Σ(g)(+)).
Quasiclassical trajectories have been run for the title atmospheric reaction over the range of temperatures 5 ≤ T/K ≤ 3000 on a recently proposed single-sheeted double many-body expansion (DMBE) potential energy surface for ground-state N2O((1)A'). As typical in a capture-like reaction, the rate constant decreases with temperature for 50 ≤ T/K ≤ 800 K, while showing a small dependence at higher temperature regimes. At room temperature, it is predicted to have a value of (20.1 ± 0.2) × 10(-12) cm(3) s(-1). The calculated cross sections show a monotonic decay with temperature and translational energy. Good agreement with the experimental data has been observed, providing more realistic rate constants and hence support of enhanced accuracy for the DMBE potential energy surface with respect to other available forms.
Departamento de Química, Universidade de Coimbra , 3004-535 Coimbra, Portugal.
Jing
J
Li
Pedro J S B
PJ
Caridade
António J C
AJ
Varandas