HNO_2异构体及其相互转化反应机理的量子化学研究  

Quantum chemical study on the isomers and isomeric reaction of HNO_2

作　　者：徐建华[1] 胡武洪[1] 

机构地区：[1]涪陵师范学院化学系,重庆408003

出　　处：《化学研究与应用》2005年第1期94-96,共3页Chemical Research and Application

基　　金：重庆市教委资助项目(03013)

摘　　要：Density Functional Method （DFT） B3LYP was performed to study the isomeration mechanism of HNO2 at the 6-31++G**basis sets and at the same time the potential energy curves were tracked. The geometric configurations of reactants, intermediates, transition states and products were optimized at B3LYP/6-31++G** level and the energies were calculated by using QCISD（T）/6-31++G** method. The results show that the most stabilized geometry structure is trans-HONO（M2） and the secondary stable geometric structure is HNO （O）.For other isomers, HNO（O）、HNOO and HO（O）N, are also characterized with a strong stability. In certain conditions, isomerization between all the isomers can be performed.Density Functional Method (DFT) B3LYP was performed to study the isomeration mechanism of HNO_2 at the 6-31++G^(**)basis sets and at the same time the potential energy curves were tracked. The geometric configurations of reactants, intermediates, transition states and products were optimized at B3LYP/6-31++G^(**) level and the energies were calculated by using QCISD(T)/6-31++G^(**) method. The results show that the most stabilized geometry structure is trans-HONO(M2) and the secondary stable geometric structure is HNO (O).For other isomers, HNO(O)、HNOO and HO(O)N, are also characterized with a strong stability. In certain conditions, isomerization between all the isomers can be performed.

关 键 词：HNO2 势能面 异构化 稳定性 

分 类 号：O641.121[理学—物理化学]