CIONO loss mechanism in the presence of NO2:: A quantum-mechanical study

被引：0
作者：
Kovacic, S. [1 ]
Lesar, A. [1 ]
Hodoscek, M. [1 ]
机构：
[1] Jozef Stefan Inst, Dept Phys & Organ Chem, SI-1000 Ljubljana, Slovenia
来源：
ADVANCES IN COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2005, VOLS 4 A & 4 B | 2005年 / 4A-4B卷
关键词：
bimolecular reaction; chlorine nitrite; nitryl chloride; chlorine nitrate; density functional calculations;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Possible reaction pathways of ClONO loss in the presence of NO2 have been calculated using the B3LYP/6-311+G(3df) level of theory. Depending on the mutual orientation of the approaching molecules, ClNO2+NO2 or ClONO2+NO products might be formed. The energy barriers are 4.1 and 20.6 kcal/mol, respectively. The first reaction, with exothermicity of 13.3 kcal/mol, is preferred over the reaction producing ClONO2+NO, which is endothermic by 8.5 kcal/mol.
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页码：295 / 298
页数：4
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