Theoretical Mechanism Study on the Reaction of FOO Radical with NOReportar como inadecuado




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Journal of Chemistry - Volume 2016 2016, Article ID 5387853, 6 pages -

Research Article

Key Laboratory of Integrated Exploitation of Bayan Obo Multi-Metal Resources, Inner Mongolia University of Science and Technology, Baotou 014010, China

School of Mathematics, Physics and Biological Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China

Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China

Received 15 September 2015; Revised 20 December 2015; Accepted 22 December 2015

Academic Editor: Teodorico C. Ramalho

Copyright © 2016 ShunLi Ou Yang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The mechanism for the reaction of radical FOO with NO was investigated theoretically. The electronic structure information for the singlet potential energy surfaces PES was obtained at the MP2-6-311+G2df level of theory, and the single-point energies were refined by the CCSDT-6-311+G2df level. The rate constants as well as the pressure and temperature dependence of various product channels for the reaction are predicted. The calculated results show that starting from the energy-rich intermediate IM1, at room temperature 298 K and at 1 Torr, FNO is the exclusive product which is consistent with the experimental results. The present results will be useful to gain a deep insight into the reaction mechanism of FOO + NO reaction.





Autor: ShunLi Ou Yang, NanNan Wu, JingYao Liu, and XiangGang Han

Fuente: https://www.hindawi.com/



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