Thermal rate constants of the O2+N→NO+O reaction based on the 2A′ and 4A′ potential-energy surfaces

Deepak Bose, Graham V. Candler

Research output: Contribution to journalArticlepeer-review

114 Scopus citations

Abstract

A detailed quasiclassical trajectory study of the O2+N→NO+O reaction is performed based on ab initio potential-energy surfaces of the 2A′ and 4A′ states. The study is aimed at generating a database of thermally averaged and O2 state-specific rate constants needed for accurate simulations of NO kinetics in high-temperature flow processes. The rate constants obtained show good agreement with the available experimental data and with other quasiclassical trajectory calculations. It is found that the reactant internal energy of the O2+N→NO+O reaction is less effective in enhancing the rate than in the N2+O→NO+N reaction. An analysis of the product vibrational energy shows that NO formed by the O2+N→NO+O reaction has a non-Boltzmann distribution. It is also found that the most populated NO vibrational level is determined by the reactant vibrational energy, while the terminal slope of the NO vibrational distribution is a strong function of the reactant translational temperature.

Original languageEnglish (US)
Pages (from-to)6136-6145
Number of pages10
JournalJournal of Chemical Physics
Volume107
Issue number16
DOIs
StatePublished - Oct 22 1997

Fingerprint Dive into the research topics of 'Thermal rate constants of the O<sub>2</sub>+N→NO+O reaction based on the <sup>2</sup>A′ and <sup>4</sup>A′ potential-energy surfaces'. Together they form a unique fingerprint.

Cite this