Experimental and theoretical study of the recombination reaction FSO2 + O2 → FS(O2)OO

被引：4
|
作者：
Tucceri, M. E. [1 ]
Badenes, M. P. [1 ]
Croce, A. E. [1 ]
Cobos, C. J. [1 ]
机构：
[1] Natl Univ La Plata, Fac Ciencias Exactas, Inst Invest Fisicoquim Teor & Aplicadas, Dept Quim,CCT La Plata,CONICET, RA-1900 La Plata, Argentina
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 465卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2008.09.033
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 kinetics of the recombination reaction FSO2 + O-2 -> FS(O-2)OO (1) has been studied at 298 K. FSO2 together with FSO3 radicals were generated by 193 nm laser flash photolysis of FS(O-2)O(O-2)SF. The measured rate coefficient at one atmosphere total pressure is k(1) = (4.6 +/- 0.6) x 10 (15) cm(3) molecule (1) s (1). Molecular properties for the FS(O-2)OO radical were calculated at the B3LYP/6-311+G(3df) and CCSD/6-311G(d) levels of theory. Consistent with the measured k(1) value, different density functional theory and GAUSSIAN-3 calculations predict an electronic energy barrier for reaction (1) close to 3 kcal mol (1). (c) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：15 / 19
页数：5
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