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 o...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.展开更多
文摘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.
