摘要
用从头计算法在ＵＨＦ／６ － ３１Ｇ＊ ＊ 水平上研究了氢过氧自由基双分子自反应的历程。优化了反应物、中间体、过渡态和产物的几何构型，通过振动分析确认了过渡态，利用ＧＡＭＥＳＳ程序得到内禀反应坐标（ＩＲＣ） 。研究表明，该反应是自发趋势较大的夺氢放热过程，活化势垒为１１２ ．５１ｋＪ．ｍｏｌ－１ 。
The abinitio methodis usedtostudythe mechanism ofthereaction processof HO2radical bimolecularself interaction at UHF/6 31G* * level.The geometric configurations ofthe reactant,in termediate,transition state and the product are optimized .The transition state (TS) is confirmed through vibrationalanalysis.Onthe basis,theintrinsicreaction coordinate(IRC) is obtained by using the GAMESSprogram ,thisshowsthatthereactionisonestronglyspontaneous H abstraction and exo- thermalreaction.The activation energyis112.51kJ.mol-1 .
关键词
氢过氧自由基
从计计算
双分子自反应
IRC
HO2radical
abinitio
transition state
intrinsic reaction coordinate(IRC)
