Title
Mechanism of Nitric Oxide Oxidation Reaction (2NO+O-2 -> 2NO(2)) Revisited
Abbreviated Journal Title
J. Chem. Theory Comput.
Keywords
GAS-PHASE; NITROGEN MONOXIDE; ENERGY; N2O4; Chemistry, Physical; Physics, Atomic, Molecular & Chemical
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.
Journal Title
Journal of Chemical Theory and Computation
Volume
7
Issue/Number
7
Publication Date
1-1-2011
Document Type
Article
DOI Link
Language
English
First Page
2021
Last Page
2024
WOS Identifier
ISSN
1549-9618
Recommended Citation
"Mechanism of Nitric Oxide Oxidation Reaction (2NO+O-2 -> 2NO(2)) Revisited" (2011). Faculty Bibliography 2010s. 1306.
https://stars.library.ucf.edu/facultybib2010/1306
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