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We report ab initio UMP2 calculations of the reaction of CN with HNCO using 6-311G(d,p) basis sets.The obtained results show that the reaction has two product channels:HNCO+CN→HCN+NCO (1) and HNCO+CN→HNCN+CO (2).Channel (1) is a hydrogen abstraction reaction,which is a concerted process.The calculated potential energy barrier is 20.80 kJ/mol at UMP2(full)/6-311G(d,p) level.In the range of reaction temperature (1000―2100 K),the conventional transition theory rate constant for channel (1) ranges from 0.32×10?11 to 6.9×10?11cm3?mol?1·s?1,which is close to the experimental value.Channel (2) is a stepwise re-action involving an intermediate during the process of reaction.The UMP2(full)/6-311G(d,p) po-tential energy barrier is 83.42 kJ/mol for the rate-controlling step,which is much higher than that of channel (1).
We report ab initio UMP2 calculations of the reaction of CN with HNCO using 6-311G (d, p) basis sets. The obtained results show that the reaction has two product channels: HNCO + CN → HCN + NCO (1) and HNCO + CN → HNCN + CO (2) .Channel (1) is a hydrogen abstraction reaction, which is a concerted process. The calculated potential energy barrier is 20.80 kJ / mol at UMP2 (full) / 6-311G (d, p) level . The range of reaction temperature (1000-2100 K), the conventional transition theory rate constant for channel (1) ranges from 0.32 × 10 11 to 6.9 × 10 11 cm 3 mol -1 · s -1, which is close to the experimental value. Channel (2) is a stepwise re-action involving an intermediate during the process of reaction. UMP2 (full) / 6-311G (d, p) po- tential energy barrier is 83.42 kJ / mol for the rate-controlling step, which is much higher than that of channel (1).