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. © 2011 American Chemical Society.
Publication Date
7-12-2011
Publication Title
Journal of Chemical Theory and Computation
Volume
7
Issue
7
Number of Pages
2021-2024
Document Type
Article
Personal Identifier
scopus
DOI Link
https://doi.org/10.1021/ct100754m
Copyright Status
Unknown
Socpus ID
79960285714 (Scopus)
Source API URL
https://api.elsevier.com/content/abstract/scopus_id/79960285714
STARS Citation
Gadzhiev, Oleg B.; Ignatov, Stanislav K.; Gangopadhyay, Shruba; Masunov, Artëm E.; and Petrov, Alexander I., "Mechanism Of Nitric Oxide Oxidation Reaction (2No + O2 → 2No2) Revisited" (2011). Scopus Export 2010-2014. 2574.
https://stars.library.ucf.edu/scopus2010/2574