CH3与NO反应机理的理论研究.pdfVIP

2005 63 Vol. 63, 2005 8 , 703710 ACTA CHIMICA SINICA No. 8, 703710 · · CH NO 3 * ( 730070) B3LYP/6-311G**CCSD(T)/6-311G**CH3 NO , , (IRC), . : CH3 NO , . , , 8 (P1P8). ; CH3; NO; Theoretical Study on the Reaction of CH with NO 3 DAI, Guo-Liang WANG, Yong-Cheng* LÜ, Ling-Ling WANG, Dong-Mei GENG, Zhi-Yuan (Department of Chemistry, Northwest Normal University, Lanzhou 730070) Abstract The reaction between methyl radicals and nitric oxide has been studied by using the B3LYP/6-311G** and the high-level electron-correlation CCSD(T)/6-311G** levels. The geometries of re- actants, the transition states and the products were completely optimized. All the transition states are verified by the vibrational analysis and the internal reaction coordinate (IRC) calculations. The results show that the reaction is of multi-channel and multi-step. It may proceed on singlet and triplet potential energy surface (PES). Eight products, P1P8, are obtained via the complex reaction channels, i.e. association, H-shift and dissociation. Keywords reaction mechanism; methyl radical; nitric oxide; density functional theory , HNCO, H , NH , HCO, HCN, H O , 2 2 2 [13]. : [46] , CH3 NO HNC