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

Socpus ID

79960285714 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/79960285714

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