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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 ab initio method was used to study the bimolecular self - reaction of hydroperoxyl radicals at UHF / 6 - 31G * * level. The geometries of reactants, intermediates, transition states and products were optimized. Transition states were confirmed by vibration analysis and the intrinsic reaction coordinate (IRC) was obtained using the GAMESS program. Studies have shown that the reaction is a spontaneous trend of large hydrogen abstraction, the activation barrier is 112. 51kJ. mol-1.