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
The geometries of the reactants. the transition states(TS) and the products for the reaction HCO + HNO2→HCHO + NO2 have been optimized by using the energy gradient approach at UHF/6-31G level,and the energies were co...The geometries of the reactants. the transition states(TS) and the products for the reaction HCO + HNO2→HCHO + NO2 have been optimized by using the energy gradient approach at UHF/6-31G level,and the energies were corrected at the MP2/6-31G level.The calculated barrier(48.15K.mol-1) for the reaction is in reasonable agreement with the experimental data(28.84±2.51KJ.mol-1).The Intrinsic Reaction Coordinate (IRC) for the reaction ifs traced by using Morokuma's magnitude method.The variations of the geometries and the potentials of the reaction system are elucidated along the IRC.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.
文摘The geometries of the reactants. the transition states(TS) and the products for the reaction HCO + HNO2→HCHO + NO2 have been optimized by using the energy gradient approach at UHF/6-31G level,and the energies were corrected at the MP2/6-31G level.The calculated barrier(48.15K.mol-1) for the reaction is in reasonable agreement with the experimental data(28.84±2.51KJ.mol-1).The Intrinsic Reaction Coordinate (IRC) for the reaction ifs traced by using Morokuma's magnitude method.The variations of the geometries and the potentials of the reaction system are elucidated along the IRC.
