Mechanism of Nitric Oxide Oxidation Reaction (2NO+O-2 -> 2NO(2)) Revisited
Abbreviated Journal Title
J. Chem. Theory Comput.
GAS-PHASE; NITROGEN MONOXIDE; ENERGY; N2O4; Chemistry, Physical; Physics, Atomic, Molecular & Chemical
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 of Chemical Theory and Computation
"Mechanism of Nitric Oxide Oxidation Reaction (2NO+O-2 -> 2NO(2)) Revisited" (2011). Faculty Bibliography 2010s. 1306.