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在 CCSD( T) / 6-3 1 1 G( d,p) / / B3 LYP/ 6-3 1 1 G( d,p) +ZPE水平上对反应 C2 H+NO2 进行了计算 ,建立了反应势能面并得到了 3种产物 .利用 RRKM理论估算了反应的总速率和分支比 .总速率为 1 .42 7×1 0 -12 × T0 .556× exp( 1 90 .5 47/ T) cm3 · molecule-1· s-1,其中主要产物 P1 ( HCCO+NO)比例大于 96% ,次要产物 P2 ( HCNO+CO)和 P3 ( HCN+CO2 )小于 4% .
The reaction C2 H + NO2 was calculated at CCSD (T) / 6-3 1 1 G (d, p) / / B3 LYP / 6-3 1 1 G (d, p) + ZPE to establish a reaction Potential energy surface and got three kinds of products.The total rate of reaction and branching ratio were estimated by RRKM theory.The total rate was 1.42 7 × 10-12 × T0.556 × exp (1 90.547 / T) cm3 · Molecule-1 · s-1, in which the ratio of major products P1 (HCCO + NO) is greater than 96% and the minor products P2 (HCNO + CO) and P3 (HCN + CO2) are less than 4%.