IO与ClO自由基反应机理的理论研究  

Theoretical Studies on Reaction Mechanisms of IO and ClO Radicals

作　　者：张雪英[1] 曾艳丽[1] 周俊红[1] 孟令鹏[1] 郑世钧[1] 

机构地区：[1]河北师范大学计算量子化学研究所,河北石家庄050016

出　　处：《河北师范大学学报（自然科学版）》2008年第1期68-72,共5页Journal of Hebei Normal University：Natural Science

基　　金：国家自然科学基金(20573032);河北省自然科学基金(B2006000137);河北师范大学博士基金(L2005B12)

摘　　要：利用B3LYP方法研究了IO与ClO反应的微观机理,找到了反应过程中的稳定中间体和过渡态,并通过内禀反应坐标(IRC)计算确认了各驻点之间的相互转化关系.计算了各反应通道的能垒和离解能,对各个产物确认了最可能进行的反应通道,比较发现产生I原子的通道要比产生Cl原子的通道容易发生,其中生成I与OClO产物需要越过的势垒最小,因此I与OClO为主要产物,ICl与O2为次要产物.The reaction paths for IO and CIO have been studied by density functional theory. The geometries of the reactants, intermediates, transition states and products have been optimized. IRC calaulations have also been processed to validate the connection relationship of the stationary points. The energy barriers and dissociation energies were calculated, and the easiest reaction pathway was obtained for each kind of product. It was found that the reaction pathway that produced iodine atoms took place more easily than that of chlorine atoms. The potential barrier is lowest for I and OCIO products,therefore, I and OCIO are the major products,secondly, IC1 and O2.

关 键 词：CIO自由基 10自由基 反应机理 

分 类 号：O641[理学—物理化学]