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- W3149471372 abstract "The reaction of HCN with O(1D, 3P) radical has been investigated by density functional theory (DFT) and ab initio methods. The stationary points on the reaction paths (reactants, intermediates and products) were optimized at the (U)B3LYP/aug-cc-pVTZ level. Single-point calculations were performed at the (U)QCISD(T)/aug-cc-pVTZ level for the optimized structures and all the total energies were corrected by zero-point energy. It is shown that there exist three competing mechanisms of oxygen attacking nitrogen O→N, oxygen attacking carbon O→C and oxygen attacking hydrogen O→H. The rate constants were obtained via Eyring transition-state theory in the temperature range of 600～2000 K. The linear relationship between lnk and 1/T was presented. The results show that path 1 is the main reaction channel and the product of NCO + H is predominant." @default.
- W3149471372 created "2021-04-13" @default.
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- W3149471372 date "2008-01-01" @default.
- W3149471372 modified "2023-09-25" @default.
- W3149471372 title "Mechanisms and Kinetics of Radical Reaction of O(~1D,~3P) + HCN System" @default.
- W3149471372 hasPublicationYear "2008" @default.
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