Mechanism of Nitric Oxide Oxidation Reaction (2NO + O2 → 2NO2) Revisited

Oleg B Gadzhiev; Stanislav K Ignatov; Shruba Gangopadhyay; Artëm E Masunov; Alexander I Petrov

doi:10.1021/ct100754m

Mechanism of Nitric Oxide Oxidation Reaction (2NO + O2 → 2NO2) Revisited

J Chem Theory Comput. 2011 Jul 12;7(7):2021-4. doi: 10.1021/ct100754m. Epub 2011 Jun 9.

Authors

Oleg B Gadzhiev^{1

2}, Stanislav K Ignatov¹, Shruba Gangopadhyay³, Artëm E Masunov³, Alexander I Petrov⁴

Affiliations

¹ Department of Chemistry, N.I. Lobachevsky State University of Nizhny Novgorod , 23 Gagarin Avenue, Nizhny Novgorod 603950, Russia.
² Institute of Applied Physics of the Russian Academy of Sciences , 46 Ul'yanov Street 603950, Nizhny Novgorod, Russia.
³ NanoScience Technology Center, Department of Chemistry and Department of Physics, University of Central Florida ,12424 Research Parkway, Ste 400, Orlando, Florida 32826, United States.
⁴ Department of Metallurgy of Noble and Rare Metals, Institute of Non-Ferrous Metals and Materials Science, Siberian Federal University , 81 Svobodny Prospect, Krasnoyarsk 660041, Russia.

PMID: 26606472
DOI: 10.1021/ct100754m

Abstract

The reaction between molecular oxygen and two nitric oxide(II) molecules is studied with high-level ab initio wave function methods, including geometry optimizations with coupled cluster (CCSD(T,full)/cc-pCVTZ) and complete active space with second order perturbation theory levels (CASPT2/cc-pVDZ). The energy at the critical points was refined by calculations at the CCSD(T,full)/aug-cc-pCVTZ level. The controversies found in the previous theoretical studies are critically discussed and resolved. The best estimate of the activation energy is 6.47 kJ/mol.