Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface
Joint Authors
Vahedpour, Morteza
Khademzadeh, Ashraf
Karami, Fereshte
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-01-23
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Medicine
Information Technology and Computer Science
Abstract EN
The mechanism of S+O4 ( D 2h ) 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 ( D 2h ) 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 ( D 2h ) atmospheric reactions.
American Psychological Association (APA)
Khademzadeh, Ashraf& Vahedpour, Morteza& Karami, Fereshte. 2014. Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface. The Scientific World Journal،Vol. 2014, no. 2014, pp.1-8.
https://search.emarefa.net/detail/BIM-1051569
Modern Language Association (MLA)
Khademzadeh, Ashraf…[et al.]. Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface. The Scientific World Journal No. 2014 (2014), pp.1-8.
https://search.emarefa.net/detail/BIM-1051569
American Medical Association (AMA)
Khademzadeh, Ashraf& Vahedpour, Morteza& Karami, Fereshte. Prediction of Tetraoxygen Reaction Mechanism with Sulfur Atom on the Singlet Potential Energy Surface. The Scientific World Journal. 2014. Vol. 2014, no. 2014, pp.1-8.
https://search.emarefa.net/detail/BIM-1051569
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1051569