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- W986526744 abstract "The reaction of Fe ^+ with N20 was taken as an example system, which was selected as a representative system of catalytic cyclic reaction of first transient metal ions with N20. The reaction mechanism of first transient metal Fe^+ ions in ground state and excited state with N20 was studied by using a method of density functional at UB3LYP/6-311+G(2d). The geometric configuration at all stagnation points on reactional potential energy surface for reactants, the transition states and the products were optimized for all parameters. All the transient states were verified with frequency analysis and the method of intrinsic reaction coordinate calculation. For each stagnation point, the single-point energy correction was carried out with UB3LYP/6-311+G(3df, 3pd) method. It was determinedby calculation that the reaction between Fe^+ and NzO was single-step one and its mechanism was insertion-elimination reaction. The intersection point CP of potential energy curve of the reaction in quartet and sextet state was determined by using the method of single-point vertical excitation. It was found by computation that the reactional activation energy could be effectively reduced by the turnover on the potential surface, which was beneficial dynamics and thermodynamics for the reaction. The minimum energy intersection points (MECPs) were optimized with the method proposed by Harvey et al. The constant of spin-orbit coupling at MECP was evaluated as 673. 1cm^(-1). The larger value of SOC manifested that the self-spin turnover was valid." @default.
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- W986526744 date "2011-12-01" @default.
- W986526744 modified "2023-09-24" @default.
- W986526744 title "气相中Fe+活化N2O中N-O健的理论计算" @default.
- W986526744 hasPublicationYear "2011" @default.
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