NDLI: A computational investigation on the potential energy surface of thiosulfeno with O($^{3}$P) reaction

Content Provider	Springer Nature Link
Author	Bagherzadeh, R. Vessally, Esmail Goodarzi, Moein
Copyright Year	2012
Abstract	The reaction paths of thiosulfeno radical (HS$_{2}$) with O($^{3}$P) have been investigated at the UB3LYP/aug-cc-pV(T + d)Z and UCCSD(T)/aug-cc-pV(T + d)Z//B3LYP levels. Two stable collision intermediates, HSSO and SS(H)O, have been considered for the HS$_{2}$ + O($^{3}$P) reaction. Four products of S + HSO, H + SSO, HS + SO, and S$_{2}$ + OH are obtained by starting from HSSO and SS(H)O. The calculated results show that the most feasible paths for the formation of S + HSO, H + SSO, and HS + SO products include no transition states in reaction path, while that of S$_{2}$ + OH product includes relatively high energy barriers of 23.0 kcal/mol. Therefore, S + HSO, H + SSO, and HS + SO are main products (with the stability other of HS + SO > H + SSO > S + HSO) and S$_{2}$ + OH is the second product in HS$_{2}$ + O($^{3}$P) reaction. Because, all intermediates, transition states, and products involved in the reaction paths lie below the initial reactants, the HS$_{2}$ + O($^{3}$P) reaction is expected to be rapid even at low temperatures.
Starting Page	517
Ending Page	522
Page Count	6
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	24
Issue Number	2
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2012-07-31
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Computational study Mechanism PES Thiosulfeno radical Acid rain Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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