Title

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

Authors

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 STARS@ucf.edu

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

http://dx.doi.org/10.1021/ct100754m

Language

English

First Page

2021

Last Page

2024

WOS Identifier

WOS:000292617900002

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