摘要
On the basis of the computed results got by the Gaussian 94 package at B3LYP/6 311++G** level, the reaction mechanism of CH 3O radical with CO has been investigated thoroughly via the vibrational model analysis. And the relationships among the reactants, eight transition states, four intermediates and various products involved this multichannel reaction are elucidated. The vibrational mode analysis shows that the reaction mechanism is reliable.
On the basis of the computed results got by the Gaussian 94 package at B3LYP/6 311++G** level, the reaction mechanism of CH 3O radical with CO has been investigated thoroughly via the vibrational model analysis. And the relationships among the reactants, eight transition states, four intermediates and various products involved this multichannel reaction are elucidated. The vibrational mode analysis shows that the reaction mechanism is reliable.
基金
ProjectsupportedbytheNationalNaturalScienceFoundationofChina (No .2 96 730 5 )
theNaturalScienceFoundationofShandongProvince (No .Y99B0 1)andtheStateKeyLaboratoryFoundationofCrystalMaterial.
