title: Mechanism of Nitric Oxide Oxidation Reaction (2NO + O2 → 2NO2) Revisited.
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.
authors.affiliation: Department of Chemistry, N.I. Lobachevsky State University of Nizhny Novgorod , 23 Gagarin Avenue, Nizhny Novgorod 603950, Russia.|Institute of Applied Physics of the Russian Academy of Sciences , 46 Ul'yanov Street 603950, Nizhny Novgorod, Russia.
authors.forename: Oleg B
authors.initials: OB
authors.lastname: Gadzhiev
authors.affiliation: Department of Chemistry, N.I. Lobachevsky State University of Nizhny Novgorod , 23 Gagarin Avenue, Nizhny Novgorod 603950, Russia.
authors.forename: Stanislav K
authors.initials: SK
authors.lastname: Ignatov
authors.affiliation: NanoScience Technology Center, Department of Chemistry and Department of Physics, University of Central Florida ,12424 Research Parkway, Ste 400, Orlando, Florida 32826, United States.
authors.forename: Shruba
authors.initials: S
authors.lastname: Gangopadhyay
authors.affiliation: NanoScience Technology Center, Department of Chemistry and Department of Physics, University of Central Florida ,12424 Research Parkway, Ste 400, Orlando, Florida 32826, United States.
authors.forename: Artëm E
authors.initials: AE
authors.lastname: Masunov
authors.affiliation: 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.
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Petrov