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The Scientific World Journal
Volume 2014, Article ID 912391, 8 pages
http://dx.doi.org/10.1155/2014/912391
Research Article

Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface

Chemistry Department, University of Zanjan, Zanjan 45371-38791, Iran

Received 17 August 2013; Accepted 11 October 2013; Published 23 January 2014

Academic Editors: D. Dondi and B. Fernandez

Copyright © 2014 Ashraf Khademzadeh 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 of S+O4 ( ) reaction has been investigated at the B3LYP/6-311+G(3df) and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O4 ( ) reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of products at the B3LYP level, which have enough thermodynamic stability. The results reveal that the product P3 is spontaneous and exothermic with −188.042 and −179.147 kcal/mol in Gibbs free energy and enthalpy of reaction, respectively. Because P1 adduct is produced after passing two low energy level transition states, kinetically, it is the most favorable adduct in the 1S+1O4 ( ) atmospheric reactions.