Mechanism of Nitric Oxide Oxidation Reaction (2NO+O-2 -> 2NO(2)) Revisited

    Authors

    O. B. Gadzhiev; S. K. Ignatov; S. Gangopadhyay; A. E. Masunov;A. I. Petrov

    Comments

    Authors: contact us about adding a copy of your work at [email protected]

    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

    Language

    English

    First Page

    2021

    Last Page

    2024

    WOS Identifier

    WOS:000292617900002

    ISSN

    1549-9618

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