Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 118, Issue 8, Pages 1277-1286Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp408487y
Keywords
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Funding
- FEDER through Programa Operacional Factores de Competitividade-COMPETE
- Fundacao para a Ciencia e a Tecnologia, Portugal [PTDC/QEQ-COM/3249/2012, PTDC/AAG-MAA/4657/2012, SFRH/BD/66471/2009]
- Fundação para a Ciência e a Tecnologia [SFRH/BD/66471/2009, PTDC/AAG-MAA/4657/2012, PTDC/QEQ-COM/3249/2012] Funding Source: FCT
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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) x 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.
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