Theoretical study on the mechanism of S2 + O2 reaction

被引：10
作者：
Goodarzi, Moein [1 ]
Vahedpour, Morteza [1 ]
Nazari, Fariba [2 ]
机构：
[1] Zanjan Univ, Dept Chem, Zanjan, Iran
[2] IASBS, Dept Chem, Zanjan 4513766731, Iran
来源：
CHEMICAL PHYSICS LETTERS | 2010年 / 497卷 / 1-3期
关键词：
AB-INITIO; SULFUR; S2O2; MOLECULES; DISCHARGE; DENSITY; SYSTEM; STATES; SO2;
D O I：
10.1016/j.cplett.2010.07.084
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The reaction pathways of disulfur (S-2) with oxygen (O-2) on the triplet and singlet potential energy surfaces have been investigated at the G3B3//B3LYP/6-311++G(3df,3pd) level. The calculated results reveal that P-2(trans-(OSSO)-O-1), P-3(cis-(OSSO)-O-1) and P-4(S-3 + (SO2)-S-1) produce only on the singlet energy potential surface while, P-1((SO)-S-3 + (SO)-S-3) produces on the both triplet and singlet surfaces. No intersystem crossing has been found between triplet and singlet surfaces and the energy barriers of the triplet surface are much lower than singlet surface. Therefore, S-2 + O-2 reaction proceeds only on triplet surface to produce P-1((SO)-S-3 + (SO)-S-3). (C) 2010 Elsevier B.V. All rights reserved.
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页码：1 / 6
页数：6
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