Title of article :
What is the mechanism of the OSO ring formation in sulfur tetroxide (SO4(C2v)) molecule?
Author/Authors :
Goodarzi، نويسنده , , Moein and Vahedpour، نويسنده , , Morteza and Solimannejad، نويسنده , , Mohammad، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Abstract :
The mechanism of SO2 + O2 and O + SO3(D3h) reactions have been investigated at the MP2/6-31 + G(d) and CCSD(T)/cc-pV(Q + d)Z//MP2 levels on the triplet and singlet PESs. Although, no stable collision complexes have been found for the SO2 + O2(3 ∑ g - ), O(3P) + SO3(D3h) and O(1D) + SO3(D3h) reactions, 1IN(O2S–O2) has been considered on the singlet PES for the SO2 + O2(1Δg) reaction. The results show that there are no favorable paths for the OSO ring formation of SO4(C2v) in the atmospheric reactions of the SO2 + O2(3 ∑ g - ), SO2 + O2(1Δg) and O(3P) + SO3(D3h) while, the O(1D) + SO3(D3h) reaction can be suitable for the SO4(C2v) formation on the singlet PES.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters