摘要
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.
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.
基金
supported by the Youth Fund Project of Anhui Normal University (No. 2006xqn65)