NDLI: Mechanistic study on the atmospheric formation of acid rain base on the sulfur dioxide

Content Provider	Springer Nature Link
Author	Vahedpour, Morteza Zolfaghari, Fatemeh
Copyright Year	2011
Abstract	The reaction pathways of acid rain formation from reaction of sulfur dioxide vapor and water vapor on the singlet potential energy surface have been investigated theoretically. The calculated results show that the reactants are initially associated with the adduct SO$_{2}$–H$_{2}$O through a barrier less process. Subsequently, via a variety of transformations of isomer SO$_{2}$–H$_{2}$O, three kinds of products H$_{2}$SO$_{3}$, SO$_{3}$ + H$_{2}$, and H$_{2}$O$_{2}$ + $^{3}$SO are obtained. The cleavage and formation of the chemical bonds in the reaction pathways have been discussed using the structural parameters. Also, by means of the transition states and their connected intermediates or products at the CCSD(T)//B3LYP level, mechanism of H$_{2}$O + SO$_{2}$ reaction on the singlet potential energy surface are plotted. The calculation results show that the most suitable reaction pathways are the formation of H$_{2}$SO$_{3}$. Finally, the rate constants have been calculated only for these suitable pathways by the RRKM and TST theories at temperature range of 250–2500 K.
Starting Page	1331
Ending Page	1338
Page Count	8
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	22
Issue Number	6
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2011-07-08
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Sulfur dioxide Rate constant Potential energy surface Ab initio calculation Theoretical and Computational Chemistry Physical Chemistry Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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