四川大学学报（自然科学版）2006，Vol.43Issue(6)：1341-1346,6.
HCO自由基与NO反应的量子化学研究
Quantum Chemical Study on the Reaction of Formyl Radical with Nitric Oxide
摘要
Abstract
The gas-phase reaction of the HCO(2A') radical with NO(πu)onthe singlet potential energy surfaces wasinvestigated bymeans of the MP2 and B3LYP theories with the 6-311 + + G (3df, 3pd) basis set. The geometries for all the stationary points were fully optimized. The accurate single-point energies of all species were computedat the QCISD(T)/6 311 + + G(3df, 3pd)level. In addition, the intrinsic reactioncoordinate analysis was performed at the B3LYP/6-311 ++ G(3df, 3pd) level, and rate coefficients were computed by using transition state theory. The reactionmechanismwas analyzed in detail. The predicted dominant products are HNO(1A' ) and CO (1∑g+ ).关键词
HCO自由基/一氧化氮(NO)/反应机理/MP2方法/单线态势能面Key words
HCO/NO/Mechanism/MP2/Singlet-PES分类
化学化工引用本文复制引用
张金生,陈卓,李明..HCO自由基与NO反应的量子化学研究[J].四川大学学报（自然科学版）,2006,43(6):1341-1346,6.基金项目
The natural science foundation of Chongqing, People's Republic of China (No. 2002-7473). （No. 2002-7473）
